GENERAL INFO

Title: 000137280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 30 Si 4
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: -1555.87463426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -0.0082 -0.0071 0.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1742 -123.2425 -124.5475 0.0043 0.0120 -0.0415

JOB |

Energies

Energy Value Units
SCF Done: -1555.87424243 Eh
Zero-point correction 0.369579 Eh
Thermal correction to Energy 0.398511 Eh
Thermal correction to Enthalpy 0.399455 Eh
Thermal correction to Gibbs Free Energy 0.308994 Eh
Sum of electronic and zero-point Energies -1555.504664 Eh
Sum of electronic and thermal Energies -1555.475731 Eh
Sum of electronic and thermal Enthalpies -1555.474787 Eh
Sum of electronic and thermal Free Energies -1555.565248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0143 -0.0043 -0.0056 0.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2106 -123.2185 -124.5529 -0.0331 0.0129 0.0236

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