GENERAL INFO
Title:
5TS_(TS5-6)
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21608
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Ortuño, Manuel
Formula:
C17H32LiNO3Si
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:
-1244.22858649
Eh
Zero-point correction
0.469787
Eh
Thermal correction to Energy
0.498684
Eh
Thermal correction to Enthalpy
0.499628
Eh
Thermal correction to Gibbs Free Energy
0.411108
Eh
Sum of electronic and zero-point Energies
-1243.758799
Eh
Sum of electronic and thermal Energies
-1243.729903
Eh
Sum of electronic and thermal Enthalpies
-1243.728959
Eh
Sum of electronic and thermal Free Energies
-1243.817479
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-456.2613
15.2353
29.4427
38.2440
45.3899
65.1438
76.3381
77.6244
102.2435
110.6181
131.1402
135.6947
142.1602
148.6897
152.3399
158.0922
163.1894
172.6013
202.8340
211.9683
212.5999
216.8729
227.7152
233.6283
236.7762
239.3052
242.3447
253.7546
267.3952
285.2668
293.2782
302.8741
307.0865
347.2029
350.2080
369.1952
390.9810
406.7535
412.4164
419.4940
445.6818
478.9388
491.2246
517.7008
527.7478
563.7254
566.5440
622.0642
625.8096
631.1307
663.8882
707.8626
711.3837
747.4236
756.4600
786.7402
792.2707
821.5251
841.7566
873.9067
876.2895
903.5044
925.6636
937.2600
955.2922
957.8467
957.9369
987.2370
998.1226
1010.1383
1015.8379
1030.4593
1033.0594
1038.5253
1061.5260
1078.0082
1112.4307
1118.1927
1122.8712
1143.0122
1152.3807
1156.8175
1172.9499
1175.1644
1189.7844
1191.0867
1196.8189
1204.5308
1211.7613
1215.0406
1227.5280
1240.4421
1304.9277
1305.6181
1335.8101
1343.0021
1352.3281
1355.2226
1404.4990
1405.3536
1406.8615
1408.7661
1414.0010
1422.7753
1443.2245
1445.7753
1452.3911
1452.5661
1476.4303
1479.2806
1480.5591
1482.7951
1488.6441
1491.8478
1494.1402
1496.0794
1498.4280
1501.5452
1501.8794
1505.0026
1508.0544
1513.4566
1515.2562
1526.0237
1543.5929
1653.8308
1685.3629
1690.3249
3045.6019
3056.0798
3064.2778
3067.2522
3068.6737
3073.0572
3074.6357
3075.4137
3080.4191
3110.7501
3139.5365
3141.1965
3142.9883
3146.6486
3148.4350
3150.9908
3152.2722
3155.3079
3160.0489
3165.3276
3165.6305
3166.1922
3170.7831
3171.1592
3182.8826
3216.5368
3219.5740
3227.6029
3235.0519
3240.9115
3246.3823
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1198
-2.7102
-3.2785
4.3986
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.6895
-141.4116
-144.9036
10.3037
-1.9318
2.4766
Report data
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