GENERAL INFO

Title: 000075545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -2206.61448532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2115 -1.8092 -0.0039 2.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0830 -75.6384 -80.6450 3.7592 0.0103 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -2206.61444773 Eh
Zero-point correction 0.037301 Eh
Thermal correction to Energy 0.045914 Eh
Thermal correction to Enthalpy 0.046859 Eh
Thermal correction to Gibbs Free Energy 0.001855 Eh
Sum of electronic and zero-point Energies -2206.577146 Eh
Sum of electronic and thermal Energies -2206.568533 Eh
Sum of electronic and thermal Enthalpies -2206.567589 Eh
Sum of electronic and thermal Free Energies -2206.612593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5010 -2.4315 -0.0006 2.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6171 -72.2780 -80.6454 -3.3944 0.0022 -0.0017

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