GENERAL INFO
Title:
000104559
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87112
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 26 Cl 2 O 2 Si 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-1869.93486668
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.6357
-1.7634
-2.6919
4.8553
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.4980
-142.0807
-132.1388
5.6627
-21.7210
3.4597
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1869.93480992
Eh
Zero-point correction
0.369682
Eh
Thermal correction to Energy
0.394100
Eh
Thermal correction to Enthalpy
0.395044
Eh
Thermal correction to Gibbs Free Energy
0.309924
Eh
Sum of electronic and zero-point Energies
-1869.565128
Eh
Sum of electronic and thermal Energies
-1869.540710
Eh
Sum of electronic and thermal Enthalpies
-1869.539766
Eh
Sum of electronic and thermal Free Energies
-1869.624885
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-11.2871
11.7720
17.7680
27.3906
41.5571
45.5409
51.9254
76.4971
82.4851
86.3830
91.6802
100.6183
116.4427
121.1500
137.0177
144.6871
148.5958
153.8671
169.7890
174.7955
175.4784
194.6107
214.4012
222.0672
263.7476
282.9768
339.8008
360.8683
412.6168
438.1684
466.8564
491.6554
501.6946
547.3016
658.7525
671.3029
718.8768
722.6482
725.3967
738.1215
763.4344
785.1505
821.2973
832.6803
867.0430
868.5214
892.5463
945.4674
946.3295
979.4340
992.2050
1005.8302
1021.6837
1036.4776
1058.9990
1060.2336
1073.4980
1080.1824
1080.6566
1096.4919
1111.7653
1113.7616
1131.9863
1147.3248
1190.9329
1196.6862
1218.4097
1224.1286
1246.9304
1252.4102
1271.9639
1280.7405
1281.6227
1287.6841
1293.2900
1296.3077
1304.0632
1311.0192
1319.6764
1335.9568
1350.3952
1356.4113
1359.3375
1366.7407
1421.4876
1422.0252
1431.7160
1439.5137
1443.2459
1452.5658
1460.5749
1461.3018
1464.4547
1464.8930
1465.3017
1470.9501
1477.9442
1484.1603
1488.4684
1648.5295
2950.2967
2951.7153
2953.1270
2956.4239
2960.2282
2964.8822
2969.8737
2984.8742
2985.4413
2985.9162
2990.0444
2995.4395
2997.1358
2997.2419
3002.6152
3008.1057
3020.3557
3029.3316
3034.8885
3043.5529
3058.2671
3061.7299
3103.1346
3103.3370
3114.6003
3147.0366
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.6658
0.8697
3.0628
4.8554
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-159.0181
-143.1480
-130.3917
-12.8653
14.6552
-0.3451
Report data
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