GENERAL INFO
Title:
Product
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21618
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Ortuño, Manuel
Formula:
C11H18O3Si
Calculation type:
Single point Structure
Method(s):
RM062X
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-945.015335219
Eh
Zero-point correction
0.278103
Eh
Thermal correction to Energy
0.295856
Eh
Thermal correction to Enthalpy
0.296800
Eh
Thermal correction to Gibbs Free Energy
0.231175
Eh
Sum of electronic and zero-point Energies
-944.737232
Eh
Sum of electronic and thermal Energies
-944.719479
Eh
Sum of electronic and thermal Enthalpies
-944.718535
Eh
Sum of electronic and thermal Free Energies
-944.784160
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.5722
37.9377
61.5938
71.3206
75.2766
84.8258
104.6473
121.0068
152.1307
168.7144
189.8954
199.3274
227.6077
237.1672
259.1146
268.4142
277.1039
310.5197
364.2943
392.3570
414.0890
425.8617
471.1416
562.3949
614.0992
627.2231
662.4424
720.3859
755.6245
763.5527
784.7702
798.4815
819.0520
854.8821
867.3841
879.2783
951.2279
993.0333
1005.9218
1015.5083
1026.9946
1052.2553
1066.5183
1105.3219
1125.5325
1130.9787
1147.1275
1155.0048
1173.4285
1189.1860
1196.9502
1198.0033
1226.8543
1229.0199
1250.0815
1299.2051
1322.2256
1354.0284
1368.7179
1397.2346
1420.6682
1447.1784
1454.8743
1484.9603
1492.3266
1495.4479
1502.0874
1503.5706
1504.3350
1509.1782
1511.3476
1513.2150
1547.4096
1674.1723
1692.4665
3052.2095
3061.1312
3072.8708
3079.0725
3082.1933
3120.3937
3133.3695
3158.7317
3159.9903
3162.4432
3165.0408
3167.0129
3168.7428
3209.3283
3211.3487
3221.4173
3229.4655
3239.3821
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9684
-1.5646
-1.0763
2.1317
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.7899
-89.9190
-94.8961
-1.1202
5.8030
1.5850
Report data
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