GENERAL INFO

Title: 000070617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46930
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: -527.188798886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8722 0.4218 0.0056 0.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1213 -56.3442 -55.0877 1.2163 0.0076 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -527.188804391 Eh
Zero-point correction 0.199771 Eh
Thermal correction to Energy 0.210689 Eh
Thermal correction to Enthalpy 0.211633 Eh
Thermal correction to Gibbs Free Energy 0.162852 Eh
Sum of electronic and zero-point Energies -526.989033 Eh
Sum of electronic and thermal Energies -526.978116 Eh
Sum of electronic and thermal Enthalpies -526.977172 Eh
Sum of electronic and thermal Free Energies -527.025952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8813 0.4026 -0.0012 0.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2686 -56.2539 -55.0876 -0.8386 0.0039 -0.0021

Report data Creative Commons License
This HTML file Creative Commons License