GENERAL INFO

Title: 000139586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 Br 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: -317.310285440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.1636 -0.0002 2.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6384 -43.1993 -45.3239 -0.0002 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -317.310285439 Eh
Zero-point correction 0.018203 Eh
Thermal correction to Energy 0.022969 Eh
Thermal correction to Enthalpy 0.023913 Eh
Thermal correction to Gibbs Free Energy -0.012628 Eh
Sum of electronic and zero-point Energies -317.292083 Eh
Sum of electronic and thermal Energies -317.287316 Eh
Sum of electronic and thermal Enthalpies -317.286372 Eh
Sum of electronic and thermal Free Energies -317.322913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1636 0.0002 2.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6384 -42.4394 -45.3239 0.0000 0.0001 0.0003

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