GENERAL INFO

Title: 000087698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -1866.22851383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1400 -0.0144 -0.4631 4.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9389 -88.4776 -87.8085 -0.0509 -0.4521 -0.0280

JOB |

Energies

Energy Value Units
SCF Done: -1866.22850232 Eh
Zero-point correction 0.153790 Eh
Thermal correction to Energy 0.166765 Eh
Thermal correction to Enthalpy 0.167709 Eh
Thermal correction to Gibbs Free Energy 0.112100 Eh
Sum of electronic and zero-point Energies -1866.074712 Eh
Sum of electronic and thermal Energies -1866.061738 Eh
Sum of electronic and thermal Enthalpies -1866.060793 Eh
Sum of electronic and thermal Free Energies -1866.116402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1370 -0.0135 0.4891 4.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9253 -88.4777 -87.7925 -0.0115 -0.0381 -0.0086

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