GENERAL INFO
Title:
000109453
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85317
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 22 Br 1 Cl 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:
-943.147468393
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2835
0.3405
1.0877
1.1745
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.1978
-112.8923
-105.4540
-4.5810
3.0643
1.0331
JOB
|
Energies
Energy
Value
Units
SCF Done:
-943.147456314
Eh
Zero-point correction
0.311795
Eh
Thermal correction to Energy
0.330205
Eh
Thermal correction to Enthalpy
0.331149
Eh
Thermal correction to Gibbs Free Energy
0.261374
Eh
Sum of electronic and zero-point Energies
-942.835661
Eh
Sum of electronic and thermal Energies
-942.817251
Eh
Sum of electronic and thermal Enthalpies
-942.816307
Eh
Sum of electronic and thermal Free Energies
-942.886082
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8105
22.6045
37.5750
47.9704
71.3109
77.4203
88.0474
109.8684
121.3578
149.5442
158.6214
180.5439
194.0614
219.6677
229.0302
238.3193
293.9555
300.1408
320.1559
359.6043
433.1950
482.3789
529.8115
544.9879
551.4831
591.2823
602.6457
727.0640
748.1798
770.8351
850.0318
857.5481
869.2478
898.8078
915.1931
931.3509
933.3843
949.0569
998.8533
1006.1718
1012.9553
1053.3918
1060.8052
1069.9117
1088.4809
1103.0232
1105.0911
1115.5370
1137.1517
1150.4715
1175.5046
1200.7010
1213.4523
1231.4424
1248.8539
1259.8972
1262.0081
1282.6582
1290.6899
1293.4891
1296.3713
1306.4955
1334.0348
1342.6379
1354.4263
1366.6669
1368.4716
1378.5115
1392.7961
1423.5101
1444.9447
1452.1766
1453.4661
1465.7168
1473.5848
1474.0508
1477.4655
1485.3616
1487.0907
1660.1901
2940.6664
2960.2841
2970.2699
2971.7932
2975.4114
2976.2384
2976.7524
2979.4128
2982.4181
3005.0821
3026.3361
3033.1120
3040.9834
3046.0148
3048.5546
3072.6705
3077.8785
3078.1185
3080.9259
3094.3286
3102.9074
3199.4628
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2695
-0.1215
1.1367
1.1745
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.1554
-111.5665
-104.8226
-6.8028
-1.8380
1.1335
Report data
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