GENERAL INFO

Title: 000139465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 3 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: -789.548835105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 -0.6536 0.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2794 -72.2799 -74.2855 0.0001 0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -789.548837704 Eh
Zero-point correction 0.004853 Eh
Thermal correction to Energy 0.012556 Eh
Thermal correction to Enthalpy 0.013500 Eh
Thermal correction to Gibbs Free Energy -0.031870 Eh
Sum of electronic and zero-point Energies -789.543984 Eh
Sum of electronic and thermal Energies -789.536282 Eh
Sum of electronic and thermal Enthalpies -789.535338 Eh
Sum of electronic and thermal Free Energies -789.580708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0001 -0.6536 0.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2795 -72.2798 -74.6690 0.0003 -0.0008 0.0003

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