GENERAL INFO

Title: 000140023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -524.826365396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5182 0.0000 0.0000 0.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3175 -50.0021 -53.2054 0.0000 0.0000 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -524.826365374 Eh
Zero-point correction 0.159996 Eh
Thermal correction to Energy 0.169425 Eh
Thermal correction to Enthalpy 0.170369 Eh
Thermal correction to Gibbs Free Energy 0.125906 Eh
Sum of electronic and zero-point Energies -524.666369 Eh
Sum of electronic and thermal Energies -524.656940 Eh
Sum of electronic and thermal Enthalpies -524.655996 Eh
Sum of electronic and thermal Free Energies -524.700459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5182 0.0000 0.0000 0.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5080 -53.2055 -50.0021 -0.0001 0.0000 -0.0005

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