GENERAL INFO

Title: 000069888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -753.137355756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0385 0.9019 0.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2421 -74.4320 -88.7554 -0.0155 0.0001 0.5090

JOB |

Energies

Energy Value Units
SCF Done: -753.137352349 Eh
Zero-point correction 0.194660 Eh
Thermal correction to Energy 0.205541 Eh
Thermal correction to Enthalpy 0.206485 Eh
Thermal correction to Gibbs Free Energy 0.155359 Eh
Sum of electronic and zero-point Energies -752.942693 Eh
Sum of electronic and thermal Energies -752.931812 Eh
Sum of electronic and thermal Enthalpies -752.930868 Eh
Sum of electronic and thermal Free Energies -752.981994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0185 -0.9025 0.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2424 -74.4164 -88.5149 0.0161 0.0001 0.1846

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