GENERAL INFO

Title: 000297519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187024
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: -605.704543540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.8894 -0.0034 0.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1616 -71.9135 -69.1170 -0.0092 0.8558 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -605.704546829 Eh
Zero-point correction 0.257143 Eh
Thermal correction to Energy 0.270890 Eh
Thermal correction to Enthalpy 0.271834 Eh
Thermal correction to Gibbs Free Energy 0.215498 Eh
Sum of electronic and zero-point Energies -605.447404 Eh
Sum of electronic and thermal Energies -605.433657 Eh
Sum of electronic and thermal Enthalpies -605.432713 Eh
Sum of electronic and thermal Free Energies -605.489049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.8894 -0.0007 0.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1780 -71.6066 -69.1003 -0.0005 0.8745 0.0006

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