GENERAL INFO
Title:
8TS_(TS8)
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21603
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Ortuño, Manuel
Formula:
C20H42LiNO5Si2
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:
-1804.49846752
Eh
Zero-point correction
0.609344
Eh
Thermal correction to Energy
0.647800
Eh
Thermal correction to Enthalpy
0.648744
Eh
Thermal correction to Gibbs Free Energy
0.539689
Eh
Sum of electronic and zero-point Energies
-1803.889124
Eh
Sum of electronic and thermal Energies
-1803.850668
Eh
Sum of electronic and thermal Enthalpies
-1803.849723
Eh
Sum of electronic and thermal Free Energies
-1803.958778
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-347.8545
19.0603
27.9492
33.1592
47.8096
52.7393
60.6922
64.0793
69.2731
79.9442
83.8296
87.7535
91.0276
101.9043
104.5534
106.8390
117.7560
128.4731
132.4285
138.8376
150.2330
153.6155
163.2807
169.4096
180.8621
189.8603
194.1346
201.6560
203.8156
210.3191
226.3599
231.9031
240.2673
246.8835
252.6939
255.5438
259.0920
265.2324
269.4338
271.6185
281.0052
291.8513
293.4964
296.7754
307.3919
313.1880
320.7849
344.0221
347.0979
360.2722
370.8632
397.8194
407.0340
419.9108
425.0666
452.5653
485.0926
526.1280
530.9433
546.1960
554.4049
577.5403
590.1637
626.6984
628.5634
649.4695
681.5774
713.8120
724.0409
742.5733
749.2707
757.4482
785.2547
788.3028
804.8968
815.3733
820.4437
835.2678
853.0562
873.9031
879.9340
883.4815
912.4781
925.3450
936.9519
950.0505
953.2501
954.2932
961.7395
1009.3166
1013.6939
1026.4146
1030.1239
1038.2946
1062.9909
1063.7048
1086.4057
1103.9642
1111.7375
1127.8638
1137.2831
1141.5473
1155.8847
1156.7797
1161.9156
1172.6045
1173.0055
1174.3095
1179.7245
1190.2976
1192.8548
1193.5401
1195.2475
1195.2756
1220.9096
1222.5766
1225.9219
1226.8825
1234.4360
1239.9289
1241.1414
1302.4801
1311.9252
1320.2984
1344.5403
1352.3696
1353.9762
1356.7041
1384.4795
1399.1782
1403.0797
1406.1455
1408.8724
1414.3253
1418.1567
1439.7694
1440.5558
1453.2914
1454.8732
1463.6718
1478.6613
1482.7612
1486.3305
1488.2278
1490.1774
1490.7356
1492.7263
1493.6534
1494.2215
1495.0867
1497.0138
1497.8930
1498.7475
1500.2346
1501.9615
1502.2668
1505.2794
1505.9267
1507.3596
1508.0152
1508.7762
1510.9525
1514.9659
1545.7212
1669.7811
1689.8842
3039.6378
3058.5194
3059.5044
3062.9914
3063.8510
3064.5551
3069.4702
3071.8372
3075.4503
3077.4989
3079.8942
3094.3847
3097.3709
3099.1237
3104.7790
3131.7646
3140.1745
3140.6988
3141.1121
3141.3062
3145.8596
3147.1730
3147.9132
3148.2253
3149.5044
3152.5365
3153.9503
3157.4410
3159.0607
3159.1156
3159.9284
3162.3965
3166.6167
3166.8131
3177.5453
3189.3941
3191.3812
3209.8667
3220.6819
3227.4170
3240.1192
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8483
3.7071
-1.1717
5.4704
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-196.6734
-173.8103
-183.4693
-2.7413
8.5608
6.5888
Report data
This HTML file