GENERAL INFO

Title: 000143159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 Si 2
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: -1049.67183490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0058 0.3908 0.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0201 -102.8349 -106.5504 -0.0001 0.0003 0.0696

JOB |

Energies

Energy Value Units
SCF Done: -1049.67184227 Eh
Zero-point correction 0.320232 Eh
Thermal correction to Energy 0.341690 Eh
Thermal correction to Enthalpy 0.342634 Eh
Thermal correction to Gibbs Free Energy 0.268920 Eh
Sum of electronic and zero-point Energies -1049.351610 Eh
Sum of electronic and thermal Energies -1049.330152 Eh
Sum of electronic and thermal Enthalpies -1049.329208 Eh
Sum of electronic and thermal Free Energies -1049.402922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0012 0.3908 0.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0203 -102.8334 -106.6346 -0.0002 0.0000 0.0009

Report data Creative Commons License
This HTML file Creative Commons License