GENERAL INFO

Title: 000079109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 12 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: -699.979303455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2582 0.0003 1.1740 1.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0369 -50.2590 -52.3325 -0.0003 -0.6262 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -699.979303051 Eh
Zero-point correction 0.134600 Eh
Thermal correction to Energy 0.144899 Eh
Thermal correction to Enthalpy 0.145843 Eh
Thermal correction to Gibbs Free Energy 0.098708 Eh
Sum of electronic and zero-point Energies -699.844703 Eh
Sum of electronic and thermal Energies -699.834404 Eh
Sum of electronic and thermal Enthalpies -699.833460 Eh
Sum of electronic and thermal Free Energies -699.880595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3135 0.0003 1.1604 1.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0456 -50.2590 -51.8554 -0.0004 -0.5736 -0.0004

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