GENERAL INFO

Title: 000086664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -2286.35928231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5426 -0.1858 1.8632 3.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3070 -92.6593 -92.3027 2.6687 -5.5257 1.1021

JOB |

Energies

Energy Value Units
SCF Done: -2286.35929986 Eh
Zero-point correction 0.116971 Eh
Thermal correction to Energy 0.129595 Eh
Thermal correction to Enthalpy 0.130539 Eh
Thermal correction to Gibbs Free Energy 0.074907 Eh
Sum of electronic and zero-point Energies -2286.242329 Eh
Sum of electronic and thermal Energies -2286.229705 Eh
Sum of electronic and thermal Enthalpies -2286.228761 Eh
Sum of electronic and thermal Free Energies -2286.284392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4394 -0.9674 -1.7567 3.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1858 -92.6595 -91.0495 -4.4739 -4.7909 -0.0793

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