GENERAL INFO
Title:
/1-phenylphospholane_oxide_+_HSiPh3_in_toluene T3_HSiPh3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9491
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fianchini, Mauro
Formula:
C28H29OPSi
Calculation type:
Single point Structure
Method(s):
RM062X - Grimme-D3
Temperature
373.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Toluene
Eps= 2.196300
Eps(inf)= 2.131890
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1790.49426179
Eh
Zero-point correction
0.493812
Eh
Thermal correction to Energy
0.537599
Eh
Thermal correction to Enthalpy
0.538781
Eh
Thermal correction to Gibbs Free Energy
0.404617
Eh
Sum of electronic and zero-point Energies
-1790.000450
Eh
Sum of electronic and thermal Energies
-1789.956663
Eh
Sum of electronic and thermal Enthalpies
-1789.955481
Eh
Sum of electronic and thermal Free Energies
-1790.089645
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-561.9867
11.1193
18.2810
31.0553
36.5087
37.4607
41.2418
49.0118
53.6504
55.5054
61.8828
73.2438
87.7578
108.6178
120.9345
126.2308
157.4825
165.2197
170.6297
188.6543
221.3353
232.7035
241.4867
259.7139
271.3405
272.7207
306.3671
330.2157
387.9907
391.8965
403.7533
406.4388
407.5505
410.0857
441.8323
455.9049
478.7994
493.9799
499.7867
522.4800
523.6322
529.4232
629.3389
632.5687
633.0202
634.3111
687.9916
691.0531
712.8639
716.3428
719.5223
727.5910
728.4248
730.1016
734.6283
747.3443
761.6765
764.2624
771.4882
772.5668
790.3506
852.1696
877.1664
890.6459
891.8440
893.4731
894.7781
901.5183
951.0313
957.6313
958.3846
959.0762
971.4853
978.1884
997.0829
1011.6886
1012.8912
1014.1899
1016.5428
1017.5866
1019.5202
1019.7639
1020.1199
1020.6764
1022.8808
1028.2302
1034.6676
1038.4716
1054.0576
1061.2567
1061.8722
1063.2754
1064.3588
1096.0749
1099.1102
1102.4001
1103.1658
1121.9642
1137.2483
1141.3000
1142.1438
1145.4369
1151.4868
1172.4378
1172.9597
1173.9214
1182.9988
1204.0590
1208.7733
1209.6885
1211.7792
1219.7780
1235.0441
1291.6998
1292.9998
1297.0690
1297.5901
1298.5584
1314.0569
1344.5447
1348.2537
1352.2605
1352.8429
1361.0067
1365.1557
1458.1371
1465.0094
1467.3834
1469.5121
1471.0767
1482.2190
1495.0853
1506.3558
1526.9653
1527.2407
1527.8778
1532.1267
1637.1779
1638.3220
1640.0062
1647.7423
1658.6617
1660.7223
1661.1956
1664.8671
2273.6063
3068.6761
3081.0034
3099.0802
3102.1342
3133.9715
3140.7215
3161.3005
3170.9843
3171.8040
3172.5471
3173.1514
3181.2071
3182.2250
3183.5507
3194.1449
3194.2569
3196.2647
3202.9116
3204.6244
3204.7306
3206.6955
3210.3360
3216.2652
3216.4956
3218.3890
3220.3870
3230.1591
3235.4506
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.2181
-0.4340
-1.3682
11.3095
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.5372
-182.0251
-193.9331
14.5702
2.1297
3.1549
Report data
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