GENERAL INFO
Title:
9TS_(TS9)
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21599
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:
-1244.25420623
Eh
Zero-point correction
0.476017
Eh
Thermal correction to Energy
0.503643
Eh
Thermal correction to Enthalpy
0.504587
Eh
Thermal correction to Gibbs Free Energy
0.420309
Eh
Sum of electronic and zero-point Energies
-1243.778190
Eh
Sum of electronic and thermal Energies
-1243.750563
Eh
Sum of electronic and thermal Enthalpies
-1243.749619
Eh
Sum of electronic and thermal Free Energies
-1243.833897
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-148.0637
28.4399
42.7579
48.0066
64.9065
73.2319
82.8208
97.0918
106.5154
115.4769
121.7688
130.4168
141.0425
148.6430
153.8519
168.5166
188.0299
192.9666
202.2312
212.6618
221.1207
228.3181
244.1513
256.2052
259.1513
262.4633
278.3774
292.7118
295.1269
320.4880
337.2302
342.6304
351.2704
362.3933
373.5217
394.1743
422.0392
426.0029
433.7965
452.6750
459.3359
469.4411
483.6843
550.8873
567.3554
604.7562
607.7059
627.0454
649.4493
718.9312
729.1489
744.3818
785.6264
804.1654
817.9907
824.1400
828.1938
847.2656
862.5780
886.6422
907.9518
917.1085
932.5476
945.4718
956.1485
956.6430
984.6429
1011.0719
1016.8472
1033.9337
1042.7673
1045.8223
1066.5749
1104.5545
1116.5585
1123.7851
1127.8515
1139.8125
1142.8805
1147.4897
1153.2587
1172.5130
1185.6017
1191.5241
1192.7678
1199.1993
1203.4029
1210.9244
1223.8993
1237.5489
1247.5542
1287.7020
1317.2984
1349.2654
1353.8197
1354.7465
1367.6883
1374.5912
1381.8455
1383.6296
1391.2138
1396.5951
1401.2028
1406.8061
1418.8878
1444.0303
1456.3177
1474.4199
1476.3690
1478.9816
1484.7868
1486.3574
1492.3683
1493.5489
1497.2620
1499.3517
1499.9355
1500.5572
1501.0347
1503.7332
1507.3861
1508.3842
1513.2231
1517.5161
1544.8916
1667.6299
1685.0386
2894.3851
2983.8677
3029.1072
3039.3441
3046.9831
3052.2342
3061.4107
3070.9310
3071.9127
3080.3343
3081.6937
3093.4282
3110.8788
3118.8241
3121.1058
3123.0033
3130.4836
3132.9423
3140.9459
3142.3161
3146.7929
3150.2186
3152.7779
3165.4031
3166.4621
3169.7968
3211.7875
3219.3401
3226.1084
3232.0351
3240.3267
3240.9690
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.9593
-0.4428
-1.6653
6.2034
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.0954
-133.9830
-144.5108
-5.6051
-0.4623
2.1820
Report data
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