GENERAL INFO

Title: 000061244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 5 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: -790.368722453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9237 -0.8770 0.0000 3.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1630 -34.0564 -34.4695 -0.7294 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -790.368724193 Eh
Zero-point correction 0.054389 Eh
Thermal correction to Energy 0.059438 Eh
Thermal correction to Enthalpy 0.060382 Eh
Thermal correction to Gibbs Free Energy 0.026268 Eh
Sum of electronic and zero-point Energies -790.314335 Eh
Sum of electronic and thermal Energies -790.309286 Eh
Sum of electronic and thermal Enthalpies -790.308342 Eh
Sum of electronic and thermal Free Energies -790.342457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0091 0.5122 0.0000 3.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4695 -34.0396 -34.4695 -0.5099 0.0000 0.0000

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