GENERAL INFO
Title:
Int4e
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5425
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:
-1266.03995869
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.1852
5.5510
8.6876
13.8078
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.9608
-145.4098
-122.3832
-15.7064
-32.9532
22.4031
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1266.03995869
Eh
Zero-point correction
0.381655
Eh
Thermal correction to Energy
0.407592
Eh
Thermal correction to Enthalpy
0.408537
Eh
Thermal correction to Gibbs Free Energy
0.322894
Eh
Sum of electronic and zero-point Energies
-1265.658304
Eh
Sum of electronic and thermal Energies
-1265.632366
Eh
Sum of electronic and thermal Enthalpies
-1265.631422
Eh
Sum of electronic and thermal Free Energies
-1265.717064
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.3283
30.9867
34.1217
38.3506
47.5053
62.9311
65.9588
92.0981
112.2215
118.0359
123.9260
134.2155
147.7155
154.4159
163.1046
172.5214
181.2129
190.6983
218.5209
227.2604
235.5507
238.9109
249.5865
256.2048
285.9503
302.7867
323.4489
337.9839
364.3234
408.1225
420.2961
425.0323
463.7184
475.8445
484.2783
536.0232
566.4285
581.0658
603.6389
616.7753
645.3807
669.5482
691.9558
698.7631
732.0862
744.5633
758.7844
766.7968
772.3495
775.1333
795.5585
800.7187
859.7951
865.2378
866.3990
876.1644
883.5813
918.9469
938.0111
962.1715
965.7666
965.9612
970.3229
973.0618
990.0763
994.8670
998.9122
1003.2939
1007.9027
1028.2999
1033.3948
1058.2616
1068.3741
1069.8982
1130.5246
1134.2711
1159.6611
1161.2218
1170.7125
1179.6400
1198.8222
1220.1716
1259.8853
1282.6194
1316.0433
1320.2203
1321.8267
1334.2107
1339.0742
1352.2137
1367.3170
1395.9668
1417.9850
1421.7013
1426.3824
1431.1593
1433.9915
1435.6753
1443.4102
1446.7107
1455.1661
1477.1237
1491.4188
1495.5303
1505.2583
1548.5955
1596.6206
1618.0465
1627.9091
1650.3049
1660.0740
3038.7674
3042.2095
3043.7304
3044.1518
3118.7949
3121.3093
3125.0433
3137.4033
3142.0609
3143.6540
3147.8744
3151.7801
3154.7940
3176.9611
3180.1576
3189.9229
3193.6918
3194.7703
3203.8557
3207.2925
3212.0505
3214.2159
3223.4604
3231.1484
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.1852
5.5509
8.6876
13.8078
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.9608
-145.4099
-122.3832
-15.7064
-32.9532
22.4030
Report data
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