GENERAL INFO

Title: 000061621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 Br 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: -304.490238508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4354 0.0000 0.0002 2.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7194 -31.1066 -31.1068 -0.0001 -0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -304.490238279 Eh
Zero-point correction 0.024368 Eh
Thermal correction to Energy 0.028069 Eh
Thermal correction to Enthalpy 0.029013 Eh
Thermal correction to Gibbs Free Energy -0.002178 Eh
Sum of electronic and zero-point Energies -304.465870 Eh
Sum of electronic and thermal Energies -304.462170 Eh
Sum of electronic and thermal Enthalpies -304.461225 Eh
Sum of electronic and thermal Free Energies -304.492417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4354 0.0002 -0.0003 2.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7577 -31.1067 -31.1067 -0.0003 0.0004 -0.0001

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