GENERAL INFO
Title:
000062467
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/44297
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 24 O 4 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:
-1022.84610952
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2574
-0.6152
-0.2954
2.3583
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.6888
-102.0447
-105.9395
1.4321
7.1950
4.9744
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1022.84601691
Eh
Zero-point correction
0.337481
Eh
Thermal correction to Energy
0.360236
Eh
Thermal correction to Enthalpy
0.361180
Eh
Thermal correction to Gibbs Free Energy
0.279436
Eh
Sum of electronic and zero-point Energies
-1022.508536
Eh
Sum of electronic and thermal Energies
-1022.485781
Eh
Sum of electronic and thermal Enthalpies
-1022.484836
Eh
Sum of electronic and thermal Free Energies
-1022.566581
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.3278
20.2382
22.8071
29.9902
39.1884
45.7879
58.5574
71.0540
77.4136
85.5482
92.8774
97.4967
119.2913
122.6702
139.5224
179.7672
195.1167
210.0101
210.1216
249.3817
254.2184
283.1770
307.7119
332.7589
352.5228
383.5420
408.6711
450.6410
481.4147
598.3996
671.5762
692.8310
722.7811
746.9773
774.9129
794.9128
804.8267
805.1065
827.3200
853.0762
874.5672
891.6103
921.9658
932.2188
937.2050
964.4295
1014.2763
1021.4369
1034.6177
1048.8006
1056.4765
1066.3175
1080.0302
1097.7538
1102.5958
1103.6084
1110.8974
1134.5038
1135.5329
1137.8047
1160.7801
1202.2513
1217.1232
1237.9698
1250.2132
1258.7316
1262.1636
1288.7563
1311.1671
1311.3944
1339.0352
1358.8588
1360.8193
1383.0729
1389.2571
1389.7646
1421.8555
1434.6824
1440.6225
1450.2075
1458.0154
1458.2641
1469.1967
1475.1426
1476.6490
1478.0957
1482.6607
1489.0081
1490.3098
1493.1382
2909.2606
2930.6425
2935.2037
2940.5514
2958.1954
2979.9155
2982.2271
2988.1324
2988.4023
2989.9307
2993.0909
2994.7238
2995.2187
3030.0819
3059.8568
3068.1103
3085.7705
3085.9621
3098.1836
3100.0050
3100.5504
3100.7994
3112.8500
3176.8140
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2719
-0.5476
0.3157
2.3582
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.9808
-103.0854
-104.6472
-0.4598
7.0552
-5.3707
Report data
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