GENERAL INFO

Title: 000083601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 8 Si 3
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: -4548.07345437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 0.0086 -0.0017 0.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8764 -149.9721 -149.5083 0.0120 -0.0056 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -4548.07345441 Eh
Zero-point correction 0.014658 Eh
Thermal correction to Energy 0.032509 Eh
Thermal correction to Enthalpy 0.033453 Eh
Thermal correction to Gibbs Free Energy -0.038414 Eh
Sum of electronic and zero-point Energies -4548.058797 Eh
Sum of electronic and thermal Energies -4548.040945 Eh
Sum of electronic and thermal Enthalpies -4548.040001 Eh
Sum of electronic and thermal Free Energies -4548.111868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 0.0086 0.0017 0.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8764 -149.9720 -149.5083 -0.0120 -0.0055 -0.0016

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