GENERAL INFO
Title:
5
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21609
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:
-1244.23780169
Eh
Zero-point correction
0.468853
Eh
Thermal correction to Energy
0.499125
Eh
Thermal correction to Enthalpy
0.500069
Eh
Thermal correction to Gibbs Free Energy
0.408230
Eh
Sum of electronic and zero-point Energies
-1243.768949
Eh
Sum of electronic and thermal Energies
-1243.738677
Eh
Sum of electronic and thermal Enthalpies
-1243.737732
Eh
Sum of electronic and thermal Free Energies
-1243.829572
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.5330
36.5870
43.7203
51.2162
59.4732
65.8608
67.0133
79.6222
89.5060
102.7144
109.5739
119.3774
125.1420
143.8461
149.4315
153.0139
158.8642
163.8327
174.2087
180.5720
192.9694
199.5793
211.4330
221.7210
224.8474
252.3842
268.1593
277.7013
286.3289
296.9320
299.7513
306.3942
312.6109
320.4531
342.1332
348.1811
375.4917
381.4889
397.8791
409.8123
415.5333
428.5300
455.0130
480.7246
503.1295
519.7305
554.3984
595.4797
608.9955
624.9887
628.6306
708.6479
714.9865
751.6934
759.0404
786.0452
788.3463
816.0251
846.2737
876.4208
880.1384
909.0637
923.5059
931.2932
949.5307
955.8303
969.7902
984.6737
1014.8935
1017.5117
1023.5480
1039.3386
1049.5374
1052.0924
1060.8087
1095.5763
1111.7997
1117.3501
1120.5202
1125.3110
1155.6428
1159.4000
1169.5101
1176.4266
1181.2255
1189.5501
1195.5332
1195.7805
1219.5140
1227.4829
1231.4226
1235.9227
1306.9258
1313.8118
1340.3556
1347.4706
1360.4364
1365.7169
1398.9309
1402.5448
1404.0115
1406.4318
1415.2179
1421.8020
1444.2082
1449.3469
1451.5662
1457.5065
1464.8390
1477.3220
1480.9141
1490.1941
1491.0873
1493.7758
1495.2793
1496.9174
1497.7927
1498.1446
1501.5825
1503.0139
1509.5590
1510.5795
1513.0468
1516.2644
1542.5503
1666.8204
1684.0980
1772.4612
3055.4387
3060.2386
3060.3893
3060.6392
3065.8434
3067.9714
3073.8935
3087.1937
3096.5812
3107.9947
3133.7204
3134.5037
3135.2758
3138.0812
3143.4535
3144.2792
3147.0572
3150.8755
3151.5584
3152.0882
3159.4319
3160.4211
3162.3869
3162.6580
3167.3492
3204.4219
3223.5401
3229.6682
3235.8117
3241.9102
3248.9898
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.0039
-6.7311
-6.9588
12.5616
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.1110
-157.5037
-154.0423
2.5789
12.3053
-23.2034
Report data
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