GENERAL INFO
Title:
000107305
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85202
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 14 Cl 1 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:
-902.623085972
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5188
-3.3120
0.3117
6.4439
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.6186
-74.7173
-72.3952
-6.6032
0.4910
0.0974
JOB
|
Energies
Energy
Value
Units
SCF Done:
-902.622995938
Eh
Zero-point correction
0.211504
Eh
Thermal correction to Energy
0.223138
Eh
Thermal correction to Enthalpy
0.224082
Eh
Thermal correction to Gibbs Free Energy
0.173009
Eh
Sum of electronic and zero-point Energies
-902.411492
Eh
Sum of electronic and thermal Energies
-902.399858
Eh
Sum of electronic and thermal Enthalpies
-902.398914
Eh
Sum of electronic and thermal Free Energies
-902.449987
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.8907
62.4498
117.5084
138.0806
151.3707
182.2087
220.2786
231.5101
305.9686
339.4092
359.4374
419.3498
436.8432
497.1437
530.8735
559.8246
634.1765
712.0998
744.3824
807.8592
824.3146
865.8185
883.0710
902.4805
926.2553
955.4628
1002.4117
1005.5610
1035.0355
1082.8961
1094.6346
1131.0213
1150.5185
1162.1169
1179.6681
1223.8604
1242.7219
1264.9882
1272.6055
1302.5708
1322.3623
1334.4017
1342.4668
1352.0897
1355.6577
1390.5429
1402.5319
1428.0116
1453.4415
1460.6502
1469.7208
1471.2640
1483.6912
1488.0507
1603.6055
2965.0592
2981.0482
2981.9264
2988.2085
2989.5998
3030.8377
3038.4007
3039.6862
3045.7912
3057.3934
3082.4981
3085.1094
3091.1381
3112.6741
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3209
3.5756
-0.6529
6.4439
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.1833
-75.7637
-72.5455
6.1781
-1.2703
0.7031
Report data
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