GENERAL INFO
Title:
HNSi_s_v2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/36531
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C15H19NO2SiS
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 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:
-1476.00324422
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.3238
0.1946
-2.9376
6.9755
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.7459
-116.2417
-130.0506
-19.7571
-20.5455
1.6805
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1476.00324422
Eh
Zero-point correction
0.310899
Eh
Thermal correction to Energy
0.332328
Eh
Thermal correction to Enthalpy
0.333272
Eh
Thermal correction to Gibbs Free Energy
0.258936
Eh
Sum of electronic and zero-point Energies
-1475.692345
Eh
Sum of electronic and thermal Energies
-1475.670917
Eh
Sum of electronic and thermal Enthalpies
-1475.669972
Eh
Sum of electronic and thermal Free Energies
-1475.744309
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.2803
26.3125
33.9197
45.4598
68.8505
75.5993
109.5919
119.1133
137.0001
156.8631
172.0347
185.2808
192.2622
194.4285
212.7350
218.2267
244.9635
259.4069
291.1462
313.5980
336.5013
351.3210
360.1182
400.2693
405.5935
417.4747
439.8483
481.4818
484.0278
536.0910
557.3725
632.1817
639.3013
646.2998
651.7543
705.9493
709.0470
711.9875
717.7590
721.3816
758.5678
789.2433
813.8616
817.2456
828.7965
853.0580
856.4853
870.8632
881.3133
892.6381
950.9993
971.8470
987.3860
996.9551
1011.2134
1016.3295
1021.1688
1031.6154
1054.7091
1062.8369
1086.5197
1108.7138
1132.6093
1135.7542
1150.4960
1191.4700
1215.5443
1223.5877
1237.0529
1259.1552
1300.3771
1306.1209
1318.2172
1331.8341
1336.2365
1353.3931
1370.8132
1417.4534
1436.8924
1453.8672
1456.0180
1459.2087
1464.6080
1467.8127
1482.4091
1488.4501
1530.0056
1535.2364
1620.8358
1625.0336
1644.7937
1649.5010
3041.1966
3042.6876
3047.3707
3103.4880
3121.6909
3123.7017
3125.3567
3131.8575
3146.8573
3175.6763
3180.5019
3189.0838
3191.5526
3193.0789
3195.0707
3204.9504
3215.4100
3233.3603
3568.0417
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.3238
0.1945
-2.9376
6.9755
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.7459
-116.2417
-130.0506
-19.7571
-20.5455
1.6805
Report data
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