GENERAL INFO

Title: 000267518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20Si
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: -605.744997889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0643 -0.0057 -0.0011 0.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1773 -68.6273 -67.7365 0.0488 -0.0125 0.0727

JOB |

Energies

Energy Value Units
SCF Done: -605.744989442 Eh
Zero-point correction 0.258087 Eh
Thermal correction to Energy 0.273181 Eh
Thermal correction to Enthalpy 0.274126 Eh
Thermal correction to Gibbs Free Energy 0.215214 Eh
Sum of electronic and zero-point Energies -605.486902 Eh
Sum of electronic and thermal Energies -605.471808 Eh
Sum of electronic and thermal Enthalpies -605.470864 Eh
Sum of electronic and thermal Free Energies -605.529775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0642 0.0057 -0.0009 0.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1506 -68.6334 -67.7307 0.0487 0.0141 -0.0031

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