GENERAL INFO
Title:
000053806
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35123
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 13 Cl 1 O 3
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:
-1264.01982373
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3544
1.8106
1.1429
3.9795
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.9845
-100.3840
-121.1516
-3.5805
-0.9692
-4.6169
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1264.01980390
Eh
Zero-point correction
0.241061
Eh
Thermal correction to Energy
0.258678
Eh
Thermal correction to Enthalpy
0.259622
Eh
Thermal correction to Gibbs Free Energy
0.193002
Eh
Sum of electronic and zero-point Energies
-1263.778743
Eh
Sum of electronic and thermal Energies
-1263.761126
Eh
Sum of electronic and thermal Enthalpies
-1263.760182
Eh
Sum of electronic and thermal Free Energies
-1263.826802
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.4554
33.5023
44.5174
47.5967
66.1611
85.5566
106.5855
144.8573
186.0891
198.1641
219.7327
232.9730
252.4569
283.6867
304.5292
334.9943
374.6118
411.4687
413.4121
440.5772
450.8665
477.5024
502.5030
538.3827
548.7005
579.3597
610.7173
628.7055
635.0513
655.1662
712.8693
716.6496
739.7469
761.7047
810.5545
825.7991
831.5905
848.8126
894.4660
909.4274
932.1593
939.6895
949.6908
961.2409
989.2704
996.5549
1038.3679
1046.3328
1076.1816
1111.9601
1114.1111
1130.1690
1152.5392
1187.2171
1192.7179
1194.8292
1240.6561
1247.9582
1280.2929
1296.7936
1309.0841
1331.1838
1348.2088
1375.2915
1403.3540
1427.2344
1435.5880
1440.9726
1467.6821
1469.8617
1477.7246
1508.3383
1572.6615
1591.2796
1600.2328
1623.3862
1679.3278
2965.0838
3008.4831
3056.0850
3065.1444
3126.5517
3128.3398
3135.1568
3140.4043
3142.1203
3165.1942
3168.6721
3172.2315
3516.5413
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.3819
1.8357
-1.0141
3.9794
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.1644
-100.3290
-121.1605
4.1712
-0.8877
5.2224
Report data
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