GENERAL INFO

Title: 000137424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 1 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: -1060.32372082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3987 -1.2328 -0.0008 1.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2369 -73.3362 -77.9660 6.9357 0.0022 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1060.32372850 Eh
Zero-point correction 0.161208 Eh
Thermal correction to Energy 0.173000 Eh
Thermal correction to Enthalpy 0.173944 Eh
Thermal correction to Gibbs Free Energy 0.122154 Eh
Sum of electronic and zero-point Energies -1060.162520 Eh
Sum of electronic and thermal Energies -1060.150729 Eh
Sum of electronic and thermal Enthalpies -1060.149785 Eh
Sum of electronic and thermal Free Energies -1060.201575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5823 0.9861 0.0001 1.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5630 -70.6091 -77.9670 6.3950 -0.0005 0.0000

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