GENERAL INFO

Title: 000097643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62556
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: -2207.84803238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0717 -1.8558 1.0738 2.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1621 -80.3414 -78.7168 4.0946 -1.4167 -0.3065

JOB |

Energies

Energy Value Units
SCF Done: -2207.84801491 Eh
Zero-point correction 0.060835 Eh
Thermal correction to Energy 0.070844 Eh
Thermal correction to Enthalpy 0.071788 Eh
Thermal correction to Gibbs Free Energy 0.023268 Eh
Sum of electronic and zero-point Energies -2207.787180 Eh
Sum of electronic and thermal Energies -2207.777171 Eh
Sum of electronic and thermal Enthalpies -2207.776227 Eh
Sum of electronic and thermal Free Energies -2207.824747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2315 -2.2958 -1.4495 2.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5818 -77.1097 -78.0831 -3.5694 -1.6464 1.5104

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