GENERAL INFO
Title:
Na-2toluene-HMDS
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197568
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mu, Manting
Formula:
C20H34NSi2Na
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1578.55078042
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.5366
-0.2079
-0.0299
8.5392
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.0471
-163.0328
-160.7425
0.6715
0.2272
2.2540
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1578.55078042
Eh
Zero-point correction
0.492165
Eh
Thermal correction to Energy
0.525509
Eh
Thermal correction to Enthalpy
0.526454
Eh
Thermal correction to Gibbs Free Energy
0.426275
Eh
Sum of electronic and zero-point Energies
-1578.058616
Eh
Sum of electronic and thermal Energies
-1578.025271
Eh
Sum of electronic and thermal Enthalpies
-1578.024327
Eh
Sum of electronic and thermal Free Energies
-1578.124505
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.1562
33.8365
38.2050
40.6435
45.8964
51.8810
62.0436
63.2046
65.2721
71.4995
80.6675
86.0638
87.9477
99.7217
107.3234
121.8977
129.6228
134.8358
160.4289
167.6226
170.5378
175.5436
181.9655
186.4331
195.1226
197.3299
202.6971
207.5439
211.9977
215.3826
232.4074
235.9856
241.9530
247.1589
268.9425
276.7022
346.6343
354.5770
357.0626
387.8581
427.8413
431.5494
489.0045
492.2312
534.1204
534.5754
589.0346
605.1576
639.7698
642.4205
660.8163
663.2149
665.7925
669.6423
672.4891
675.0202
696.3921
725.1006
727.2642
756.5153
764.7841
772.6845
773.7151
776.8601
785.8467
809.7203
810.1744
846.0295
847.9367
856.2241
857.0697
866.4530
887.4136
895.5585
925.6279
942.6058
948.3424
1010.0009
1014.7920
1015.5990
1019.5870
1029.3113
1029.7125
1034.2326
1037.4735
1069.2773
1069.9054
1073.9365
1083.9418
1128.4879
1129.6886
1139.1283
1196.4175
1201.6015
1222.8083
1223.9313
1252.8638
1253.0345
1276.1600
1277.8077
1293.7857
1297.1571
1299.3824
1304.5374
1347.2675
1348.3904
1370.0578
1371.4025
1435.1172
1445.8539
1467.1365
1469.0309
1472.1515
1472.2689
1474.8142
1477.9876
1482.6153
1485.7182
1486.6479
1488.5386
1489.0006
1491.0685
1492.1869
1495.6683
1505.0285
1509.3374
1524.2825
1525.2262
1554.3270
1554.5980
1664.7823
1665.9268
1688.8288
1690.4205
3037.3138
3041.2201
3044.6615
3046.2246
3047.2958
3051.1978
3064.7097
3071.0401
3113.9727
3122.3778
3124.8503
3128.6671
3132.0638
3134.3485
3134.8983
3135.4605
3136.4328
3137.6893
3138.1260
3139.3887
3141.8574
3143.6252
3160.8789
3164.6479
3205.1298
3214.4377
3215.2226
3220.8681
3220.9260
3229.3265
3234.3264
3239.5952
3249.2264
3251.5588
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.5366
-0.2079
-0.0299
8.5392
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.0470
-163.0328
-160.7425
0.6715
0.2272
2.2540
Report data
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