GENERAL INFO

Title: 000136671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 10 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: -660.711199804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0924 0.0001 1.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2272 -45.4499 -45.0528 0.0000 0.8037 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -660.711195098 Eh
Zero-point correction 0.105819 Eh
Thermal correction to Energy 0.114202 Eh
Thermal correction to Enthalpy 0.115146 Eh
Thermal correction to Gibbs Free Energy 0.073094 Eh
Sum of electronic and zero-point Energies -660.605376 Eh
Sum of electronic and thermal Energies -660.596993 Eh
Sum of electronic and thermal Enthalpies -660.596049 Eh
Sum of electronic and thermal Free Energies -660.638102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0924 0.0000 1.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3227 -44.9544 -44.9572 -0.0001 -0.9008 0.0000

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