GENERAL INFO

Title: 000269923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H28Si
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: -762.722470043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 0.3379 0.4819 0.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4143 -94.2509 -95.8082 -0.0421 -0.0752 -0.9684

JOB |

Energies

Energy Value Units
SCF Done: -762.722471866 Eh
Zero-point correction 0.369828 Eh
Thermal correction to Energy 0.389657 Eh
Thermal correction to Enthalpy 0.390601 Eh
Thermal correction to Gibbs Free Energy 0.318824 Eh
Sum of electronic and zero-point Energies -762.352644 Eh
Sum of electronic and thermal Energies -762.332815 Eh
Sum of electronic and thermal Enthalpies -762.331870 Eh
Sum of electronic and thermal Free Energies -762.403648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 0.3463 -0.4760 0.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4145 -94.2578 -95.7508 0.0451 -0.0748 0.9677

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