GENERAL INFO
Title:
Int12h
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5399
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 17 H 23 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:
-1137.99217859
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4710
-2.9764
6.0544
7.5870
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.0157
-130.4383
-89.0213
-2.7448
-3.9840
-12.7223
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1137.99217859
Eh
Zero-point correction
0.348910
Eh
Thermal correction to Energy
0.371913
Eh
Thermal correction to Enthalpy
0.372857
Eh
Thermal correction to Gibbs Free Energy
0.294516
Eh
Sum of electronic and zero-point Energies
-1137.643269
Eh
Sum of electronic and thermal Energies
-1137.620266
Eh
Sum of electronic and thermal Enthalpies
-1137.619322
Eh
Sum of electronic and thermal Free Energies
-1137.697663
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.6253
38.3679
43.1824
51.5727
63.8120
82.1996
94.0044
114.0073
134.5843
138.9218
151.6607
169.2645
172.0653
189.1383
204.3325
222.2270
244.7863
248.7072
253.6184
259.4697
265.9065
278.1452
281.8425
295.4740
333.4996
361.6213
378.2538
404.0069
410.0633
427.2173
453.9368
509.7281
558.2258
582.1116
617.7375
627.2073
638.1989
695.9421
701.0210
705.1434
769.8371
771.7649
772.7278
798.6301
804.9239
816.5309
850.1814
862.0046
867.7413
938.2513
944.5563
958.8666
965.1759
965.6916
969.7387
973.2303
977.1429
978.0330
1010.2219
1011.5151
1012.3697
1046.0513
1051.2132
1090.7427
1099.5079
1131.2550
1145.0306
1163.8241
1176.9487
1236.1197
1281.5237
1290.5074
1316.9612
1318.2873
1330.2816
1341.4908
1367.1218
1378.4587
1387.5413
1413.4987
1423.8285
1425.0701
1429.4063
1433.4185
1435.6260
1437.2419
1442.0611
1448.3631
1455.5804
1465.3062
1472.3657
1476.5286
1500.0502
1533.4757
1634.1398
1665.4868
2307.3271
3034.9367
3042.9098
3044.4802
3048.2689
3052.4578
3116.8053
3127.6613
3131.9907
3136.8697
3141.6038
3144.1618
3145.0090
3147.8622
3148.5913
3153.2328
3155.9331
3165.6128
3186.2577
3190.7175
3196.6125
3203.9361
3211.2991
3244.0018
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4710
-2.9764
6.0544
7.5870
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.0157
-130.4383
-89.0212
-2.7448
-3.9841
-12.7223
Report data
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