GENERAL INFO

Title: 000297518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187031
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: -762.708027177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.9118 -0.0023 0.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4325 -99.8548 -95.5569 -0.0065 0.9647 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -762.708033884 Eh
Zero-point correction 0.368634 Eh
Thermal correction to Energy 0.387959 Eh
Thermal correction to Enthalpy 0.388903 Eh
Thermal correction to Gibbs Free Energy 0.318003 Eh
Sum of electronic and zero-point Energies -762.339400 Eh
Sum of electronic and thermal Energies -762.320075 Eh
Sum of electronic and thermal Enthalpies -762.319131 Eh
Sum of electronic and thermal Free Energies -762.390031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.9118 -0.0005 0.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4400 -99.5409 -95.5492 -0.0001 0.9731 0.0001

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