GENERAL INFO

Title: 000073787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Cl 4 Si 1
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: -2207.81840762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4989 0.0009 -1.6997 1.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1410 -83.1618 -72.4446 0.0024 -4.5569 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -2207.81839931 Eh
Zero-point correction 0.059036 Eh
Thermal correction to Energy 0.069345 Eh
Thermal correction to Enthalpy 0.070289 Eh
Thermal correction to Gibbs Free Energy 0.021015 Eh
Sum of electronic and zero-point Energies -2207.759363 Eh
Sum of electronic and thermal Energies -2207.749054 Eh
Sum of electronic and thermal Enthalpies -2207.748110 Eh
Sum of electronic and thermal Free Energies -2207.797384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6439 -0.0003 1.6503 1.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8075 -83.1615 -71.3630 -0.0009 3.4473 -0.0002

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