GENERAL INFO

Title: 000137150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -522.317321477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.6917 0.0042 0.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9984 -46.1848 -50.6589 -0.0006 0.0003 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -522.317321477 Eh
Zero-point correction 0.111244 Eh
Thermal correction to Energy 0.121537 Eh
Thermal correction to Enthalpy 0.122481 Eh
Thermal correction to Gibbs Free Energy 0.076425 Eh
Sum of electronic and zero-point Energies -522.206077 Eh
Sum of electronic and thermal Energies -522.195784 Eh
Sum of electronic and thermal Enthalpies -522.194840 Eh
Sum of electronic and thermal Free Energies -522.240896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.6917 0.0044 0.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9983 -46.4642 -50.6590 -0.0005 0.0003 -0.0077

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