GENERAL INFO
Title:
000066918
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39014
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 16 Cl 1 N 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:
-790.588899150
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1903
0.3481
1.5217
3.5517
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.9732
-62.2637
-65.4696
-0.1291
-3.9076
-0.1533
JOB
|
Energies
Energy
Value
Units
SCF Done:
-790.588826328
Eh
Zero-point correction
0.220978
Eh
Thermal correction to Energy
0.233074
Eh
Thermal correction to Enthalpy
0.234018
Eh
Thermal correction to Gibbs Free Energy
0.181029
Eh
Sum of electronic and zero-point Energies
-790.367848
Eh
Sum of electronic and thermal Energies
-790.355752
Eh
Sum of electronic and thermal Enthalpies
-790.354808
Eh
Sum of electronic and thermal Free Energies
-790.407797
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.6197
43.9865
67.0089
81.5494
95.0712
194.1099
203.1261
209.5797
246.0613
292.3283
297.4153
329.3011
426.6078
461.4948
497.8378
676.7623
702.5999
784.2721
794.9351
798.9248
869.4385
916.3428
922.7811
1009.7130
1034.5202
1065.8386
1073.2327
1084.2091
1087.1513
1106.0713
1126.3526
1190.2084
1204.8583
1239.7404
1269.3023
1274.6152
1283.7782
1293.2323
1339.2959
1358.3775
1363.0703
1374.3113
1387.6460
1390.8259
1457.2204
1462.1851
1464.3538
1466.5745
1473.2126
1478.4055
1481.0740
1486.7836
1491.1011
2850.2773
2855.0373
2869.3067
2980.7642
2985.3500
3005.0231
3027.1518
3029.6158
3037.1349
3053.5524
3064.8604
3073.4843
3078.2624
3089.6582
3091.8850
3148.4193
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2895
-0.5898
1.2008
3.5512
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.0990
-62.4440
-64.5648
-1.3341
1.9859
0.1417
Report data
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