GENERAL INFO

Title: 000064323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -2137.41684874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5491 0.7157 -0.0043 4.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0142 -128.8105 -129.0829 1.9400 0.0471 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -2137.41688552 Eh
Zero-point correction 0.289645 Eh
Thermal correction to Energy 0.305896 Eh
Thermal correction to Enthalpy 0.306840 Eh
Thermal correction to Gibbs Free Energy 0.244257 Eh
Sum of electronic and zero-point Energies -2137.127241 Eh
Sum of electronic and thermal Energies -2137.110990 Eh
Sum of electronic and thermal Enthalpies -2137.110045 Eh
Sum of electronic and thermal Free Energies -2137.172628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5628 0.6226 0.0190 4.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9580 -128.6878 -129.0832 -0.6916 -0.0285 0.0009

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