GENERAL INFO
Title:
000055996
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36754
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 12 Br 1 Cl 2 N 1 O 1
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:
-1298.60038824
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0447
-3.0333
-1.4619
3.3675
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.4415
-97.1035
-89.5017
12.2964
1.1319
-0.0115
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1298.60034812
Eh
Zero-point correction
0.178401
Eh
Thermal correction to Energy
0.192570
Eh
Thermal correction to Enthalpy
0.193514
Eh
Thermal correction to Gibbs Free Energy
0.132176
Eh
Sum of electronic and zero-point Energies
-1298.421947
Eh
Sum of electronic and thermal Energies
-1298.407778
Eh
Sum of electronic and thermal Enthalpies
-1298.406834
Eh
Sum of electronic and thermal Free Energies
-1298.468172
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.4443
29.9963
42.6843
60.2925
66.3294
78.7251
86.5951
163.7060
175.0887
209.7676
217.2310
267.7486
294.3028
350.9889
446.8609
470.6217
498.8316
535.5778
675.7485
697.5719
748.1771
788.9465
804.1418
835.2153
916.8941
950.8557
981.9190
1011.4755
1027.0200
1062.2690
1064.8748
1069.9414
1096.1237
1155.9720
1175.6597
1186.9156
1202.4953
1256.0919
1260.4431
1266.2755
1270.3464
1285.1118
1343.3712
1349.1356
1366.3447
1428.0155
1448.1641
1459.0907
1462.5814
1468.7497
1478.3024
2932.5210
2964.2490
2969.0321
3047.3171
3051.7092
3063.7288
3063.9625
3066.0504
3085.0323
3147.5816
3151.4568
3156.2377
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6384
-2.9655
1.4627
3.3677
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.6092
-92.1510
-89.2272
-8.0142
-0.1085
-0.6972
Report data
This HTML file