GENERAL INFO
Title:
7TS_(TS7-8)
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21605
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:
-1804.50263203
Eh
Zero-point correction
0.609987
Eh
Thermal correction to Energy
0.649086
Eh
Thermal correction to Enthalpy
0.650030
Eh
Thermal correction to Gibbs Free Energy
0.539847
Eh
Sum of electronic and zero-point Energies
-1803.892645
Eh
Sum of electronic and thermal Energies
-1803.853546
Eh
Sum of electronic and thermal Enthalpies
-1803.852602
Eh
Sum of electronic and thermal Free Energies
-1803.962785
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-69.7769
23.8429
39.1769
42.8630
44.7672
53.2501
61.7383
64.5002
70.4004
74.5701
75.6924
81.3053
94.5613
99.8724
102.7872
112.3531
123.5648
128.3857
129.3656
134.4349
145.0270
148.6476
150.9221
157.7471
160.1614
170.4707
174.5189
177.3478
196.0325
198.5857
204.3113
209.4163
213.6173
218.3747
224.9596
228.6588
243.5824
245.1306
253.6015
263.8622
270.9879
275.5558
279.3023
280.8152
293.2978
297.5417
305.8607
317.3459
332.8268
353.4712
381.3310
387.6633
391.0055
407.1873
415.6592
416.9525
476.7964
492.7453
524.8065
559.5233
563.8637
620.9577
621.6813
629.2987
659.1274
695.0264
714.0642
722.9046
726.0333
743.0109
759.1080
775.6006
786.0884
786.9856
788.7086
810.1960
826.2934
842.4206
877.1529
879.9492
883.6192
908.5328
927.7026
931.9714
939.9715
949.6239
955.3318
960.2314
1006.0322
1007.3575
1013.8282
1021.1161
1024.3183
1036.6304
1046.8807
1062.4493
1094.6629
1110.9090
1122.2921
1131.2929
1134.9046
1138.0081
1149.5877
1155.2170
1166.9559
1176.4364
1184.7878
1186.3903
1189.5524
1192.9291
1195.7560
1196.8163
1199.7525
1210.9618
1217.9557
1223.3942
1225.1906
1226.7727
1227.7490
1237.0801
1283.0400
1293.1632
1308.3754
1343.9753
1348.3620
1355.9425
1359.2903
1381.6871
1387.0717
1398.7443
1405.2981
1408.3998
1415.7861
1422.2766
1438.2321
1440.2648
1447.2150
1452.5980
1459.4563
1481.2624
1482.7145
1483.6309
1484.6103
1487.9008
1489.3967
1490.8582
1491.8022
1492.3556
1495.1853
1496.6310
1498.2680
1498.5770
1499.4010
1501.2174
1501.8164
1502.5307
1505.0985
1509.5279
1509.7654
1510.6619
1514.1663
1517.7745
1536.1652
1664.2378
1682.4953
2221.5562
2886.0690
3019.0585
3040.3323
3042.4719
3058.6434
3063.0957
3064.8989
3065.6048
3067.7554
3071.9850
3072.0698
3072.8999
3073.2945
3079.3161
3103.4804
3118.9760
3134.5062
3139.5296
3142.7862
3143.4533
3145.2795
3146.0912
3147.1436
3148.8662
3149.5812
3149.9364
3150.8396
3152.2930
3157.4301
3158.5691
3159.0492
3160.1121
3160.8451
3165.4099
3166.1253
3192.4212
3203.1529
3212.5594
3215.2519
3218.0928
3232.7662
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.2005
-2.7726
4.0930
8.7343
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-207.0711
-176.3214
-180.0636
-0.0736
-5.3905
5.6589
Report data
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