Optimization
Process of Molecule
in DFT
• Optimization
• Formatted Check
File
• HOMO-LUMO
Calculations
• MEP Calculations
Chem3D
• Calculatio
ns
• MM2
• Minimize
energy
Minimize
energy
RMS= 0.05
and Run
• Calculations
• MM2
• Molecular
dynamics
Molecular
dynamics
Do not change
just Run
Calculations
MMFF94
Perform MMFF94
Minimization
MMFF94
Minimization
RMS=0.05 and
Run
Calculations
MMFF94
MMFF94 Molecular
dynamics
Molecular
dynamics
Do not
change just
Run
Select
Molecule
File– click
on save As
Save as Mol2
file in DFT
folder
Open
GaussView
Open
existing
Mol2 file
Open Gauss
View
calculation
setup
Job type =
OPTIMIZATION
Link
General
Do not change
anything
GUESS
DO NOT CHANGE
ANY VALUE
POP
CHANGE VALUES
IN OPTIMIZATION,
THERE IS NO SOLVENT
[Link] Title tab
again and copy
title
[Link] link tab and
paste title in
specify
[Link] the file and
dialogue box of
again save appears.
4. NEW DIALOGUe box
open, paste title of
Job and save.
5. Submit job as yes.
Formatted Check
File
Open Gaussian 09W
Click on Utilities and select
FormChk
Open window and open existing
Chk file
Formatted file
is formed
check your
folder
HOMO-LUMO
Calculations
Open formatted
file in gaussView
Right click open
Tools and
select Mos…
Open visualize
box
Add type= HOMO-
LUMO
Click on Update and wait
for running process
complete
[Link]
value is
LUMO,
LUMO is
large
value
[Link]
value is
HOMO ,
HOMO is
lesser
value
(Take two
pictures one
is HOMO and
other is
Right click
Open view and select
display format change
background into white color
Right click open file and
save as image
MEP
Calculations
Open existing formatted
chk file at gaussView
Right click , select
result click on
Surface/Contours
Open new window
Click on cube
action select
New Cube
Type= Total
density
and click ok
Again, open
cube action
Select new
cube
Select
type=ESP
Click as ok
1. Click on surface action and select New
Maped Surface
2. select use an existing cube and click
on OK
Close this
window
Right click and
select View
Click on
Display format
Background
color change
into white
Go to surface
box
Change type =
transparent
and click as
OK
Display format
click as ok
This is resulting
picture
Right click
Select file and
click on save image
Save file in your
folder
UV visible calculations
and Graph
Open optimized chk file on
gauss view
Right click , open calculate
and select Gaussian
calculation setup
Job type = Energy
Method as per Title
image settings AB-B3LYP-6-311G-
Energy
Link Tab Default settings in General
and Guess Tab.
As image
settings Change setting Pop. Tab as
per image
Solvation Tab
Model = default
Solvent according
your compound
Open again Link Tab
Save file in UV folder with title
names
Submit your job and
save file in existing
your UV folder
Check UV Result
Open Energy Chk Click on plots
file on gauss and unchecked
view ECD spectrum
Right click
open Results
and select UV-
Visible
Click on plots and This is our
save data in UV resulting
folder file.
Open UV-Visible result file and Click Data Tab and
copied before negative values select Text to
paste on excel sheet columns
Just Next and
Finish
Select X Paste Select column B and open
values values in Analysis Tab select
and DY/DX Origin Mathematics and Normalize
values file values and click open dialog
Do not change and Select A and C Plot Line graph
ok
Graph
If graph lines not
smooth, then
smooth according
your Graph
Save Graph
in your
data
IR calculations and
graph
Open optimized Chk file on
gauss view
Right click , open calculate
and select Gaussian
calculation setup
Job type = Method = as per
Frequency image
Title Link 0
General = Guess =
Default Default
Pop. = No NBO Solvent = According your
Compound
Open again Link Tab
Save file in IR folder with title
names
• Submit your job and
save in your IR
folder with title
name
• Submit job as yes
Check IR
Result
Open Frequency Click as Click on
Chk file on Ok Spectra…
gauss view
Right click open
Results and
select
Vibrations..
Click on Plots and save This is our
data in your folder resulting
file.
Select X values Select Y
and Y values values and
Paste on excel apply
sheet transmittance Transmittan
formula on ce formula
Data paste on excel sheet
excel sheet
visit 53 & 54
slide
Select A and C Plot Line graph
values
Double Set value range and the
click on x- reverse axis
axis
Set value range and the Show Tab
reverse axis setting as per
image
IR graph