GENERAL INFO
Title:
Int10a
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5521
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 20 H 25 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:
-1253.53463823
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5306
8.0446
7.1417
11.3219
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.6612
-103.4335
-119.1850
6.5968
-13.5987
14.0756
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1253.53463823
Eh
Zero-point correction
0.392241
Eh
Thermal correction to Energy
0.416773
Eh
Thermal correction to Enthalpy
0.417717
Eh
Thermal correction to Gibbs Free Energy
0.335899
Eh
Sum of electronic and zero-point Energies
-1253.142397
Eh
Sum of electronic and thermal Energies
-1253.117865
Eh
Sum of electronic and thermal Enthalpies
-1253.116921
Eh
Sum of electronic and thermal Free Energies
-1253.198739
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.6792
33.3310
34.9239
44.8937
49.8118
56.5215
66.0979
78.8735
112.6921
121.0875
144.1115
148.4806
154.4843
172.4259
180.7456
183.4606
208.7445
211.2339
241.0596
245.1041
249.6521
264.7950
290.1530
296.1894
326.1567
351.5831
364.8371
405.6440
411.5733
415.4600
431.8500
477.1518
533.6403
544.2639
573.7867
619.1632
622.4433
625.7904
672.0888
698.6865
703.7813
705.5023
722.2259
768.7983
773.3591
779.1018
779.4825
795.1821
808.1517
821.9629
851.6074
854.6328
860.3486
867.4877
924.4298
927.6062
935.6748
938.5148
952.2006
967.1914
971.9475
974.6106
977.0212
978.8284
998.7876
1002.0416
1004.9560
1005.0474
1030.4316
1052.5444
1056.4887
1057.4812
1097.9161
1105.3551
1111.1357
1130.7912
1155.3229
1158.8014
1190.2110
1192.5022
1276.1730
1312.1185
1325.3601
1327.3697
1328.9836
1334.7256
1344.0809
1354.8272
1362.9053
1381.0941
1408.3733
1420.5982
1422.9130
1427.7793
1431.2570
1435.2492
1444.3292
1450.7468
1464.2565
1473.5967
1475.8577
1480.0596
1525.1078
1530.6002
1587.6311
1639.8720
1640.7001
1661.4885
1668.1113
1698.9232
3043.6013
3046.3401
3047.2914
3048.0150
3120.9189
3144.8604
3145.7015
3146.0719
3146.8997
3154.1308
3156.8254
3158.8265
3158.8940
3159.9934
3171.8446
3181.1254
3186.0040
3189.0337
3189.8943
3195.7799
3197.4138
3202.0676
3205.5615
3210.3985
3249.3573
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5306
8.0446
7.1417
11.3219
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.6612
-103.4335
-119.1850
6.5968
-13.5986
14.0756
Report data
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