GENERAL INFO
Title:
Int4i
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5482
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 19 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:
-1214.20583040
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2887
0.2629
-0.2339
2.3156
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.0919
-124.3571
-121.0025
11.8826
-1.9624
4.9307
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1214.20583040
Eh
Zero-point correction
0.364556
Eh
Thermal correction to Energy
0.387380
Eh
Thermal correction to Enthalpy
0.388324
Eh
Thermal correction to Gibbs Free Energy
0.309279
Eh
Sum of electronic and zero-point Energies
-1213.841274
Eh
Sum of electronic and thermal Energies
-1213.818450
Eh
Sum of electronic and thermal Enthalpies
-1213.817506
Eh
Sum of electronic and thermal Free Energies
-1213.896552
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.4729
30.0856
37.6679
45.4140
53.7332
60.5554
72.3037
81.2632
124.0153
128.7672
140.3523
167.8538
185.2439
187.4835
192.3101
205.6127
217.7594
232.2215
245.2878
251.1412
272.7419
307.0660
332.3462
338.2907
373.3259
416.0717
421.2664
464.1988
471.6074
525.2793
559.2722
602.8491
620.6483
625.2794
629.9531
679.6445
699.8163
707.2271
716.7267
756.5539
768.5178
770.9081
775.2954
783.4046
804.4715
819.0470
856.9123
860.3677
861.9364
867.3210
872.7479
891.6888
943.9243
945.3481
963.0031
968.0202
973.3505
978.1456
988.5107
1006.3891
1007.6144
1011.4377
1013.7629
1027.5658
1052.8511
1056.9440
1061.9692
1091.5124
1111.4340
1121.7126
1160.9607
1166.2034
1187.1007
1195.3333
1196.2346
1231.2223
1250.8557
1275.8628
1303.8891
1318.2174
1319.0022
1323.9884
1336.9203
1345.1591
1362.4886
1372.4550
1382.0040
1421.6303
1426.5058
1429.8434
1433.4748
1437.6229
1444.2296
1456.8274
1480.7590
1484.9101
1516.1182
1538.9620
1559.9726
1647.7486
1653.7862
1669.3069
1675.4007
3042.6812
3045.2900
3046.7773
3097.0496
3143.7706
3145.4362
3146.6084
3150.0944
3154.0470
3156.0228
3158.3035
3168.9628
3175.5629
3180.4012
3181.8100
3186.1928
3187.7956
3192.1357
3194.1217
3194.8712
3201.1040
3203.1460
3207.7172
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2887
0.2629
-0.2339
2.3156
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.0919
-124.3571
-121.0026
11.8826
-1.9624
4.9307
Report data
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