GENERAL INFO

Title: 000082765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -1406.79807162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1198 1.2064 -0.0814 1.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0784 -72.5003 -69.6258 11.2875 -0.5883 0.2337

JOB |

Energies

Energy Value Units
SCF Done: -1406.79807376 Eh
Zero-point correction 0.159809 Eh
Thermal correction to Energy 0.172353 Eh
Thermal correction to Enthalpy 0.173297 Eh
Thermal correction to Gibbs Free Energy 0.119186 Eh
Sum of electronic and zero-point Energies -1406.638265 Eh
Sum of electronic and thermal Energies -1406.625721 Eh
Sum of electronic and thermal Enthalpies -1406.624776 Eh
Sum of electronic and thermal Free Energies -1406.678887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2223 1.1937 0.0479 1.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8187 -70.6022 -69.6130 -9.2585 0.0118 -0.0282

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