GENERAL INFO

Title: 000012752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10577
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: -522.402456960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7960 -0.0002 -0.0037 0.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6682 -45.4209 -54.9022 0.0001 0.0432 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -522.402457075 Eh
Zero-point correction 0.112420 Eh
Thermal correction to Energy 0.118713 Eh
Thermal correction to Enthalpy 0.119657 Eh
Thermal correction to Gibbs Free Energy 0.082036 Eh
Sum of electronic and zero-point Energies -522.290037 Eh
Sum of electronic and thermal Energies -522.283744 Eh
Sum of electronic and thermal Enthalpies -522.282800 Eh
Sum of electronic and thermal Free Energies -522.320421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7960 -0.0002 0.0043 0.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9156 -45.4209 -54.9022 -0.0001 0.0509 0.0000

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