GENERAL INFO

Title: 000074057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 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: -817.784191083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5324 -69.8320 -69.8302 -0.0036 -0.0066 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -817.784186170 Eh
Zero-point correction 0.220413 Eh
Thermal correction to Energy 0.236557 Eh
Thermal correction to Enthalpy 0.237501 Eh
Thermal correction to Gibbs Free Energy 0.176714 Eh
Sum of electronic and zero-point Energies -817.563773 Eh
Sum of electronic and thermal Energies -817.547629 Eh
Sum of electronic and thermal Enthalpies -817.546685 Eh
Sum of electronic and thermal Free Energies -817.607472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5338 -69.8326 -69.8296 0.0020 -0.0065 -0.0025

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