GENERAL INFO
Title:
Int6e
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5422
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 20 H 24 Br 1 Au 1 P 1
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1266.01979452
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5743
-1.7038
-0.8360
5.8885
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.9588
-143.2508
-139.3959
10.3265
-9.4846
-3.2345
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1266.01979452
Eh
Zero-point correction
0.379370
Eh
Thermal correction to Energy
0.405399
Eh
Thermal correction to Enthalpy
0.406343
Eh
Thermal correction to Gibbs Free Energy
0.320998
Eh
Sum of electronic and zero-point Energies
-1265.640425
Eh
Sum of electronic and thermal Energies
-1265.614396
Eh
Sum of electronic and thermal Enthalpies
-1265.613451
Eh
Sum of electronic and thermal Free Energies
-1265.698797
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.1002
38.0588
41.0116
44.7499
48.2609
51.2918
64.6039
80.0765
85.9723
93.9879
109.6158
127.3610
149.3220
167.2788
180.5963
189.2935
196.8307
231.1808
240.1658
242.1838
243.6817
250.3268
267.7767
270.5358
277.9167
287.6609
321.4681
338.5392
349.0473
354.4187
404.4286
419.4854
441.7863
454.7560
488.5008
514.1328
540.1851
552.5510
609.4443
626.6782
631.5425
659.0237
698.6200
703.4912
714.2651
719.2879
739.3184
771.3060
773.8419
774.5622
780.0760
796.4870
817.8406
856.2580
856.6783
870.5857
871.1510
882.7271
934.9417
940.1615
968.1633
968.7121
970.6118
979.9848
983.0635
989.3935
1002.4509
1006.8486
1014.9912
1030.7993
1042.4921
1056.3936
1070.1927
1090.0345
1111.9695
1124.4790
1133.2756
1147.3442
1154.4508
1158.2530
1198.3377
1252.8101
1270.3884
1280.4952
1297.9892
1322.9114
1325.9437
1326.9465
1336.7470
1340.1488
1345.9238
1363.5111
1389.8830
1414.5707
1423.1280
1430.7725
1433.7048
1439.9983
1444.1069
1450.0302
1455.2690
1465.5166
1472.5762
1477.2026
1499.1332
1534.9788
1618.5103
1642.7934
1652.0037
1669.6809
1727.1886
2872.5069
3036.9412
3039.9444
3040.2844
3043.7371
3046.8625
3088.9620
3101.6838
3137.8167
3144.3468
3146.3127
3146.4132
3149.1026
3154.1401
3159.0849
3165.9031
3167.9006
3180.2401
3182.8905
3190.8135
3192.3108
3199.7083
3204.6265
3209.9165
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5743
-1.7038
-0.8360
5.8885
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.9588
-143.2508
-139.3959
10.3265
-9.4846
-3.2344
Report data
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