GENERAL INFO
Title:
4TS_(TS4-6)
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21602
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Ortuño, Manuel
Formula:
C17H32LiNO3Si
Calculation type:
Single point TS
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:
-1244.21554635
Eh
Zero-point correction
0.472143
Eh
Thermal correction to Energy
0.499830
Eh
Thermal correction to Enthalpy
0.500774
Eh
Thermal correction to Gibbs Free Energy
0.416938
Eh
Sum of electronic and zero-point Energies
-1243.743403
Eh
Sum of electronic and thermal Energies
-1243.715716
Eh
Sum of electronic and thermal Enthalpies
-1243.714772
Eh
Sum of electronic and thermal Free Energies
-1243.798608
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-650.2531
31.2884
40.7856
48.1858
56.2656
70.8052
82.3475
118.2968
125.7545
130.1645
143.0173
147.0601
153.1724
171.6100
179.2431
184.8680
193.9768
202.5206
204.5047
213.7562
230.6316
231.4035
250.4121
252.6109
260.6143
266.0580
269.8756
280.1888
297.9708
310.3014
320.4977
342.2723
344.6673
353.1285
362.0588
380.2230
413.2585
418.0709
429.7443
450.2192
456.1202
481.1601
485.3056
508.1567
541.7298
558.4567
576.3965
599.2456
613.5127
625.8176
691.9700
697.9480
713.8931
732.7405
768.8939
783.3816
828.0595
845.7191
863.0341
875.4121
891.6218
920.5284
934.0769
950.1777
953.8160
956.1266
992.0390
1004.6031
1006.4969
1016.1523
1028.7869
1031.1918
1060.3973
1075.8621
1101.2308
1113.1102
1130.1792
1143.2648
1150.9121
1157.6286
1167.2382
1170.2834
1181.8952
1189.3304
1193.3456
1194.3373
1210.9878
1215.0076
1221.0518
1226.5609
1264.3321
1285.9815
1291.9126
1330.2487
1347.9664
1352.4956
1364.1979
1388.6529
1397.1477
1399.0225
1405.5913
1407.8071
1411.9272
1416.0039
1442.8664
1459.4844
1464.8079
1466.4787
1471.3364
1476.4353
1480.3177
1485.4435
1487.2840
1490.7411
1493.3836
1496.0581
1497.5273
1499.5524
1502.1458
1505.0009
1505.8509
1506.1046
1511.7384
1512.3075
1541.2076
1634.7078
1677.9500
1685.6492
3006.2681
3029.7467
3043.7940
3063.3470
3063.9009
3065.4068
3068.7518
3071.3874
3079.2733
3081.2418
3086.6523
3107.9935
3117.0725
3123.2337
3134.3131
3135.1019
3142.7653
3146.1543
3151.8550
3155.1544
3158.9758
3160.0540
3172.1461
3182.3190
3193.4116
3210.0101
3216.0362
3220.2241
3228.3261
3235.8840
3241.5203
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4877
-2.7458
0.5475
3.1706
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.6802
-137.7138
-147.4764
-4.5666
-7.2082
6.5256
Report data
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