GENERAL INFO

Title: 000080363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50689
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: -524.797130426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6128 0.0017 0.0021 0.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6131 -52.5779 -52.5778 0.0059 0.0039 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -524.797140842 Eh
Zero-point correction 0.156878 Eh
Thermal correction to Energy 0.168641 Eh
Thermal correction to Enthalpy 0.169585 Eh
Thermal correction to Gibbs Free Energy 0.118811 Eh
Sum of electronic and zero-point Energies -524.640263 Eh
Sum of electronic and thermal Energies -524.628500 Eh
Sum of electronic and thermal Enthalpies -524.627556 Eh
Sum of electronic and thermal Free Energies -524.678330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6130 -0.0024 -0.0013 0.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3310 -52.5777 -52.5775 -0.0045 -0.0013 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License