GENERAL INFO
Title:
Int3c
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5458
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:
-1266.04069525
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.0125
1.5522
-12.0820
16.4213
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-51.0533
-130.3012
-126.3589
-2.8405
48.1031
-2.1072
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1266.04069525
Eh
Zero-point correction
0.380919
Eh
Thermal correction to Energy
0.407298
Eh
Thermal correction to Enthalpy
0.408242
Eh
Thermal correction to Gibbs Free Energy
0.319897
Eh
Sum of electronic and zero-point Energies
-1265.659776
Eh
Sum of electronic and thermal Energies
-1265.633398
Eh
Sum of electronic and thermal Enthalpies
-1265.632453
Eh
Sum of electronic and thermal Free Energies
-1265.720798
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.6449
21.2338
27.1333
36.0614
39.2798
41.8679
54.9891
64.1124
72.1019
99.3028
112.0113
129.2608
146.0326
148.6786
158.4878
167.4848
173.5311
205.8724
216.7015
234.0709
241.5876
248.7991
249.8877
269.5473
280.0380
289.7006
307.2158
323.5410
337.5922
402.3009
407.7242
421.8573
444.6035
459.2681
489.5135
539.6341
543.5854
582.4247
603.8888
615.3146
650.8572
674.7130
681.8638
698.4734
737.9083
755.5685
763.1565
767.4663
771.0822
786.0756
790.7393
839.8166
846.3940
847.7462
850.9673
861.9626
884.7474
890.9849
928.7952
955.8562
956.2790
965.4571
967.1384
968.4046
988.5042
990.4496
1002.8245
1003.6579
1007.9950
1027.9666
1030.6902
1052.9250
1069.4578
1078.2851
1125.2453
1133.2191
1159.1707
1162.6331
1167.5234
1204.8438
1207.2685
1219.1396
1264.4016
1282.4384
1309.2782
1319.2991
1327.7990
1335.0420
1337.7250
1350.4130
1365.2772
1400.8981
1415.3217
1426.6495
1428.7361
1428.8091
1430.9254
1435.8615
1445.8774
1447.3703
1453.3679
1475.1749
1486.0353
1490.7669
1502.9869
1541.2201
1616.4408
1625.6351
1629.2662
1655.1209
1658.6613
3041.1327
3043.6236
3043.7307
3045.1452
3093.9360
3119.8970
3141.4080
3143.1790
3144.5514
3152.1837
3153.0530
3153.1695
3154.5483
3164.3659
3172.0978
3177.9043
3191.0089
3197.2409
3197.8188
3209.5008
3210.0217
3213.8392
3223.9200
3228.9445
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.0125
1.5522
-12.0820
16.4213
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-51.0532
-130.3012
-126.3589
-2.8405
48.1031
-2.1073
Report data
This HTML file