GENERAL INFO
Title:
000112951
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87830
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 13 Cl 3 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:
-2374.22755264
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8332
1.0311
-0.2809
3.0280
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.2415
-156.2943
-171.0597
5.2128
-0.8863
3.8905
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2374.22746726
Eh
Zero-point correction
0.273346
Eh
Thermal correction to Energy
0.296610
Eh
Thermal correction to Enthalpy
0.297554
Eh
Thermal correction to Gibbs Free Energy
0.214769
Eh
Sum of electronic and zero-point Energies
-2373.954122
Eh
Sum of electronic and thermal Energies
-2373.930857
Eh
Sum of electronic and thermal Enthalpies
-2373.929913
Eh
Sum of electronic and thermal Free Energies
-2374.012698
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.1574
15.4725
17.6409
30.8383
41.3399
48.9619
62.9554
67.5901
82.6070
98.5654
148.4626
161.8800
178.4256
188.4745
209.7868
217.2350
229.0151
246.5556
265.2855
289.3122
309.9904
312.0120
355.4326
384.9654
400.4796
404.4099
447.2158
454.3437
468.0728
499.6063
536.5436
569.2366
584.4817
598.4609
615.0962
616.9645
634.8244
657.9188
664.5057
676.7783
695.7502
703.0916
705.5148
726.6509
749.3500
773.7970
823.8626
848.4832
854.6558
857.5666
859.5139
861.2909
877.5783
884.6745
936.2227
940.0863
969.9064
983.0335
984.9977
989.8796
992.2678
1001.2941
1001.7991
1026.4460
1030.3992
1037.1370
1084.5512
1086.2903
1104.5223
1136.8955
1174.0663
1174.4776
1190.6036
1192.3378
1192.9800
1213.9475
1216.8227
1228.6411
1275.7891
1311.0561
1328.6662
1332.2199
1341.7992
1361.7607
1382.5227
1387.4878
1435.8860
1441.2564
1445.6346
1482.9782
1485.9753
1564.5418
1580.8943
1591.6198
1595.6095
1612.5116
1616.8975
1653.7133
3017.2066
3122.2496
3126.6991
3131.5434
3133.2895
3143.0099
3144.9319
3153.3082
3161.7320
3167.0315
3178.0710
3180.9107
3183.7313
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9425
0.6735
-0.2265
3.0271
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.1744
-154.8677
-171.3018
3.5851
-1.4636
2.7676
Report data
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