GENERAL INFO

Title: 000079102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -486.765187233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1456 -0.0001 0.0304 0.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5217 -49.1041 -45.6896 0.0023 -0.1070 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -486.765197439 Eh
Zero-point correction 0.151612 Eh
Thermal correction to Energy 0.161076 Eh
Thermal correction to Enthalpy 0.162020 Eh
Thermal correction to Gibbs Free Energy 0.118132 Eh
Sum of electronic and zero-point Energies -486.613585 Eh
Sum of electronic and thermal Energies -486.604122 Eh
Sum of electronic and thermal Enthalpies -486.603177 Eh
Sum of electronic and thermal Free Energies -486.647065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1450 -0.0334 0.0000 0.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5653 -45.6866 -49.1043 0.1017 0.0002 0.0000

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