GENERAL INFO
Title:
Int5c
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5449
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:
-1266.03989923
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.0091
0.1056
2.3910
5.5515
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.3945
-152.3746
-137.7521
-7.1254
18.0030
4.1600
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1266.03989923
Eh
Zero-point correction
0.381423
Eh
Thermal correction to Energy
0.407055
Eh
Thermal correction to Enthalpy
0.407999
Eh
Thermal correction to Gibbs Free Energy
0.324107
Eh
Sum of electronic and zero-point Energies
-1265.658476
Eh
Sum of electronic and thermal Energies
-1265.632844
Eh
Sum of electronic and thermal Enthalpies
-1265.631900
Eh
Sum of electronic and thermal Free Energies
-1265.715792
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.9073
39.8448
45.1167
50.9667
60.2817
64.7382
65.4448
82.8208
92.3315
106.1254
134.3244
147.3422
154.9412
161.7242
168.5534
178.6418
197.3254
212.2766
218.6683
219.0768
241.1946
251.3720
259.3430
286.1687
305.4497
318.5200
320.6738
345.6955
364.4927
369.1247
417.5383
441.3938
463.8773
492.3738
497.8461
528.1736
561.0476
584.6513
610.3216
627.1266
648.0870
663.2553
699.4811
701.6498
711.3138
730.4071
759.8776
770.2724
773.0528
775.5939
799.3330
800.7209
855.7031
859.7411
862.5107
869.6408
936.0336
946.9579
951.0582
956.0395
962.0205
965.7794
969.1196
974.1994
988.8800
993.9304
997.9356
1006.6128
1017.8376
1023.8877
1053.6424
1070.0583
1087.7983
1107.4263
1109.9756
1124.0988
1130.0522
1143.7908
1159.6713
1164.7232
1198.7458
1205.4077
1241.9357
1275.1010
1313.0947
1316.1617
1321.4066
1323.7250
1334.3843
1341.4178
1347.2915
1367.0937
1372.2764
1413.4090
1422.4311
1426.5530
1432.5958
1435.2021
1439.5419
1458.8620
1464.8901
1468.2737
1471.1966
1474.5343
1496.3308
1520.1189
1545.8029
1623.5806
1634.2586
1654.2166
1660.9645
3024.3081
3038.1441
3042.6377
3045.5305
3120.1848
3124.5186
3136.9858
3138.9617
3142.0851
3144.7243
3147.0369
3152.9624
3156.2284
3164.1217
3179.3190
3189.0923
3192.5446
3193.4531
3197.9882
3202.2799
3206.9841
3210.7880
3213.0106
3220.7441
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.0091
0.1057
2.3910
5.5515
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.3944
-152.3745
-137.7522
-7.1254
18.0030
4.1600
Report data
This HTML file