GENERAL INFO

Title: 000013571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 Cl 3 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: -1905.48003766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8933 1.4301 0.0373 4.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4454 -94.0876 -94.2803 1.5250 0.1215 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1905.48002118 Eh
Zero-point correction 0.181790 Eh
Thermal correction to Energy 0.196328 Eh
Thermal correction to Enthalpy 0.197272 Eh
Thermal correction to Gibbs Free Energy 0.136963 Eh
Sum of electronic and zero-point Energies -1905.298232 Eh
Sum of electronic and thermal Energies -1905.283693 Eh
Sum of electronic and thermal Enthalpies -1905.282749 Eh
Sum of electronic and thermal Free Energies -1905.343059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8881 1.4358 -0.1577 4.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3801 -93.8374 -94.2718 0.1021 -0.0099 -0.0571

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