GENERAL INFO
Title:
000077109
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/48509
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 34 H 14 Cl 2 O 2
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:
-2372.60281645
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
0.0000
0.0043
0.0043
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-243.9171
-212.0023
-236.5528
-67.1558
0.0689
0.0342
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2372.60286103
Eh
Zero-point correction
0.367234
Eh
Thermal correction to Energy
0.393937
Eh
Thermal correction to Enthalpy
0.394881
Eh
Thermal correction to Gibbs Free Energy
0.308636
Eh
Sum of electronic and zero-point Energies
-2372.235627
Eh
Sum of electronic and thermal Energies
-2372.208924
Eh
Sum of electronic and thermal Enthalpies
-2372.207980
Eh
Sum of electronic and thermal Free Energies
-2372.294225
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.6080
21.3735
24.5745
41.5802
42.2560
61.2921
78.3296
82.8265
144.3336
147.2147
149.9598
178.6698
178.9611
188.3091
191.4060
205.1804
240.2650
276.9799
280.5856
283.8667
296.3450
331.2393
337.8335
359.2521
366.2576
370.4394
380.6324
396.1263
404.6479
421.1739
428.7133
440.9962
460.8245
461.1966
473.1235
473.4891
479.8358
494.0068
515.7175
528.2282
536.4059
556.8637
562.5925
573.2258
578.8100
588.0117
635.8640
642.5255
644.3586
677.2165
677.9527
679.6312
696.6688
704.4367
718.8368
727.1676
728.6949
729.2453
784.0142
786.8782
790.1167
791.3007
798.2545
811.4098
815.2525
839.6538
843.9964
861.4157
866.8520
896.5754
899.2100
901.7642
911.4278
923.4917
926.8868
942.7721
971.6139
973.6349
981.1309
984.4616
988.3161
998.9889
1011.4144
1012.5657
1050.5607
1070.9524
1082.2024
1083.3034
1109.2969
1127.4630
1150.6103
1154.9753
1172.1947
1176.2706
1182.5796
1190.4760
1202.7234
1206.3335
1224.9579
1230.5330
1278.3381
1284.3092
1287.6759
1301.6345
1313.5799
1321.8320
1321.8382
1343.8251
1365.5037
1366.2942
1369.2886
1382.0548
1394.7863
1405.6470
1412.1364
1419.2780
1422.7199
1434.6072
1450.4378
1451.3323
1464.3517
1485.9795
1519.7443
1525.5154
1530.1460
1536.2795
1555.7563
1561.8657
1565.6862
1571.7380
1579.1789
1591.4725
1595.9866
1598.4867
1609.7900
1610.5853
3146.8930
3146.9452
3151.5741
3151.6436
3157.3799
3157.3923
3169.8870
3170.1286
3173.7905
3173.9197
3178.9364
3179.2562
3184.8275
3185.0357
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
0.0000
0.0043
0.0043
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-250.0983
-205.8140
-236.5540
-65.3758
-0.0704
-0.0309
Report data
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