GENERAL INFO
Title:
Int4f
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5475
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:
-1266.04089038
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.6083
1.9092
10.9095
14.6623
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.9174
-139.3420
-115.7394
-8.2445
-39.3230
12.0350
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1266.04089038
Eh
Zero-point correction
0.382207
Eh
Thermal correction to Energy
0.407879
Eh
Thermal correction to Enthalpy
0.408823
Eh
Thermal correction to Gibbs Free Energy
0.323802
Eh
Sum of electronic and zero-point Energies
-1265.658684
Eh
Sum of electronic and thermal Energies
-1265.633012
Eh
Sum of electronic and thermal Enthalpies
-1265.632067
Eh
Sum of electronic and thermal Free Energies
-1265.717089
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.2117
23.0197
30.2725
47.8297
53.1011
58.3239
63.6112
86.2595
104.6687
120.3990
127.7071
141.8910
150.0049
172.2763
175.7502
194.5998
208.7857
214.1042
231.9354
236.1984
240.7815
243.1297
251.1189
281.8686
285.9383
307.1975
320.4364
337.9825
370.6418
416.7436
418.1108
439.8597
464.5901
471.4126
484.9800
537.2319
572.9968
584.6941
596.8197
613.9047
647.2202
677.3787
685.1713
698.8627
734.3213
747.0806
761.0187
767.6346
770.8784
780.4358
789.7666
792.9690
850.1511
852.0975
858.5712
867.0242
887.6450
919.6326
944.1515
958.5979
963.3573
966.5126
969.4364
970.4737
994.4975
998.1067
1000.3184
1002.9460
1009.0158
1024.5290
1031.3953
1051.4223
1074.0957
1089.3448
1122.3003
1137.4323
1158.4363
1163.4632
1170.9117
1192.5703
1198.1319
1222.2438
1274.8406
1289.8123
1308.1603
1311.1815
1316.6259
1330.3294
1335.8856
1346.5085
1379.1816
1394.9914
1423.7921
1425.7097
1430.3434
1434.9695
1436.9420
1441.8357
1453.0274
1454.3821
1455.1926
1472.6795
1494.4436
1503.1507
1510.7565
1550.3576
1599.5728
1622.6393
1623.6791
1652.8135
1655.0547
3040.2005
3042.1006
3043.0430
3043.3265
3104.6845
3119.2598
3122.4715
3141.1198
3142.2344
3142.8200
3150.7448
3152.1286
3155.0790
3174.3982
3178.1339
3188.9199
3193.4672
3199.7298
3202.6967
3209.9625
3211.0405
3215.7679
3227.7816
3240.4518
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.6083
1.9092
10.9095
14.6623
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.9173
-139.3419
-115.7395
-8.2445
-39.3230
12.0350
Report data
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