GENERAL INFO

Title: 000066188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -600.821010647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0001 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2733 -62.3014 -56.9572 -0.0056 0.0083 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -600.821129725 Eh
Zero-point correction 0.166805 Eh
Thermal correction to Energy 0.176278 Eh
Thermal correction to Enthalpy 0.177222 Eh
Thermal correction to Gibbs Free Energy 0.132353 Eh
Sum of electronic and zero-point Energies -600.654324 Eh
Sum of electronic and thermal Energies -600.644852 Eh
Sum of electronic and thermal Enthalpies -600.643908 Eh
Sum of electronic and thermal Free Energies -600.688777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0002 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2713 -62.3016 -56.9560 0.0000 -0.0025 0.0039

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