GENERAL INFO
Title:
000053741
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35146
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 10 I 1 N 1 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-564.895780527
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2607
-2.4511
-0.0001
4.0792
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.3261
-86.9041
-94.5023
0.4525
-0.0007
0.0006
JOB
|
Energies
Energy
Value
Units
SCF Done:
-564.895742908
Eh
Zero-point correction
0.174417
Eh
Thermal correction to Energy
0.187643
Eh
Thermal correction to Enthalpy
0.188587
Eh
Thermal correction to Gibbs Free Energy
0.131704
Eh
Sum of electronic and zero-point Energies
-564.721326
Eh
Sum of electronic and thermal Energies
-564.708100
Eh
Sum of electronic and thermal Enthalpies
-564.707156
Eh
Sum of electronic and thermal Free Energies
-564.764039
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.5844
53.1989
70.7329
71.6117
96.0996
150.1577
153.2138
181.9394
245.9303
256.1112
312.5461
331.3964
361.0897
399.0939
407.8933
508.3573
616.1667
625.2790
642.8579
700.4869
705.2363
711.2547
801.2305
801.9806
816.2278
845.0199
870.4100
943.6384
978.4333
980.6127
986.4851
1041.9775
1058.0497
1112.0215
1119.7217
1140.0712
1164.9185
1191.8317
1251.0653
1262.3970
1297.5826
1353.7305
1369.5806
1398.3636
1402.6863
1463.5179
1471.3270
1476.5912
1489.0720
1509.9393
1587.1464
1604.7557
1661.4641
2997.6707
3011.1554
3069.7492
3094.6862
3108.7088
3123.7743
3163.9531
3172.2850
3190.7433
3543.5336
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.3426
2.3383
-0.0001
4.0793
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.2695
-86.6507
-94.5022
4.4224
0.0002
-0.0008
Report data
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