GENERAL INFO

Title: 000006627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 2 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: -1672.00703889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0968 -4.5982 0.3774 4.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3768 -113.6022 -113.5522 0.6896 4.6140 -0.2917

JOB |

Energies

Energy Value Units
SCF Done: -1672.00701728 Eh
Zero-point correction 0.182340 Eh
Thermal correction to Energy 0.196784 Eh
Thermal correction to Enthalpy 0.197728 Eh
Thermal correction to Gibbs Free Energy 0.137730 Eh
Sum of electronic and zero-point Energies -1671.824677 Eh
Sum of electronic and thermal Energies -1671.810233 Eh
Sum of electronic and thermal Enthalpies -1671.809289 Eh
Sum of electronic and thermal Free Energies -1671.869287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0534 -4.6142 -0.0620 4.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0960 -109.3175 -113.8992 0.5459 3.7942 -0.3511

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