GENERAL INFO
Title:
000145598
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87253
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 4 H 12 O 6 Si 2
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:
-1189.06912325
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0044
-0.5659
-0.3913
0.6880
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-51.1703
-78.5445
-94.8494
0.0139
0.0002
8.3098
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1189.06913376
Eh
Zero-point correction
0.175170
Eh
Thermal correction to Energy
0.192268
Eh
Thermal correction to Enthalpy
0.193212
Eh
Thermal correction to Gibbs Free Energy
0.128043
Eh
Sum of electronic and zero-point Energies
-1188.893964
Eh
Sum of electronic and thermal Energies
-1188.876866
Eh
Sum of electronic and thermal Enthalpies
-1188.875922
Eh
Sum of electronic and thermal Free Energies
-1188.941091
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-13.1366
23.7490
52.8998
59.8973
64.9990
78.0899
94.1550
95.3939
105.1950
105.3571
129.1674
138.8477
142.2702
173.0246
208.3632
237.9171
239.2545
285.9764
340.1484
351.8976
374.8472
439.4834
557.1979
609.3328
642.5883
717.2889
740.5321
746.9486
806.6973
838.6535
1054.6571
1061.4528
1065.2824
1082.3007
1122.3440
1122.5853
1123.9690
1124.9446
1144.9879
1145.8138
1147.6689
1150.2201
1444.8574
1445.4499
1447.5166
1448.3396
1468.1553
1468.3918
1471.3383
1471.6051
1476.0633
1476.4445
1478.2866
1478.8760
2967.7210
2967.9539
2970.0428
2970.9741
3061.3078
3061.6549
3066.2037
3066.3709
3108.3983
3108.4977
3109.8264
3109.9474
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0042
0.5862
-0.3595
0.6877
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-51.1700
-77.7037
-95.7038
0.0033
-0.0067
-7.3693
Report data
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