GENERAL INFO

Title: 000137932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -527.240687226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0376 -0.0046 0.0889 0.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0637 -55.7665 -55.1032 -0.0010 0.3427 -0.0182

JOB |

Energies

Energy Value Units
SCF Done: -527.240680843 Eh
Zero-point correction 0.201883 Eh
Thermal correction to Energy 0.214255 Eh
Thermal correction to Enthalpy 0.215199 Eh
Thermal correction to Gibbs Free Energy 0.164033 Eh
Sum of electronic and zero-point Energies -527.038798 Eh
Sum of electronic and thermal Energies -527.026426 Eh
Sum of electronic and thermal Enthalpies -527.025482 Eh
Sum of electronic and thermal Free Energies -527.076648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0369 0.0030 -0.0894 0.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0642 -55.7670 -55.0942 -0.0035 -0.3508 -0.0057

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