GENERAL INFO

Title: 000280855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Br2
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: -182.528730613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8269 0.0008 -0.0002 2.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6083 -53.3506 -56.7828 -0.0002 0.0008 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -182.528730614 Eh
Zero-point correction 0.086434 Eh
Thermal correction to Energy 0.093914 Eh
Thermal correction to Enthalpy 0.094858 Eh
Thermal correction to Gibbs Free Energy 0.052348 Eh
Sum of electronic and zero-point Energies -182.442296 Eh
Sum of electronic and thermal Energies -182.434817 Eh
Sum of electronic and thermal Enthalpies -182.433873 Eh
Sum of electronic and thermal Free Energies -182.476383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.8269 0.0007 2.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3506 -48.7053 -56.7828 0.0000 0.0004 0.0002

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