GENERAL INFO

Title: 000112147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 2 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: -1443.66000289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2410 -0.0009 0.0003 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4234 -79.6761 -73.4684 -0.0009 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1443.66000289 Eh
Zero-point correction 0.150124 Eh
Thermal correction to Energy 0.159563 Eh
Thermal correction to Enthalpy 0.160507 Eh
Thermal correction to Gibbs Free Energy 0.114820 Eh
Sum of electronic and zero-point Energies -1443.509879 Eh
Sum of electronic and thermal Energies -1443.500440 Eh
Sum of electronic and thermal Enthalpies -1443.499496 Eh
Sum of electronic and thermal Free Energies -1443.545182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2410 0.0000 0.0003 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2015 -79.6761 -73.4684 0.0001 0.0004 0.0002

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