GENERAL INFO

Title: 000088391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56516
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: -1905.47908562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8676 -0.0810 -1.7335 4.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0012 -95.0269 -93.4871 -0.0155 1.2211 0.1075

JOB |

Energies

Energy Value Units
SCF Done: -1905.47909522 Eh
Zero-point correction 0.181652 Eh
Thermal correction to Energy 0.196037 Eh
Thermal correction to Enthalpy 0.196981 Eh
Thermal correction to Gibbs Free Energy 0.137747 Eh
Sum of electronic and zero-point Energies -1905.297443 Eh
Sum of electronic and thermal Energies -1905.283058 Eh
Sum of electronic and thermal Enthalpies -1905.282114 Eh
Sum of electronic and thermal Free Energies -1905.341348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8381 -0.0159 1.7995 4.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6156 -95.0330 -93.1016 0.0110 0.5605 -0.0210

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