GENERAL INFO

Title: 000016042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Br 2 O 2
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: -334.038143759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.0013 -0.0006 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8177 -66.7646 -66.9548 3.5584 1.0711 -3.0827

JOB |

Energies

Energy Value Units
SCF Done: -334.038139271 Eh
Zero-point correction 0.119211 Eh
Thermal correction to Energy 0.129400 Eh
Thermal correction to Enthalpy 0.130344 Eh
Thermal correction to Gibbs Free Energy 0.080688 Eh
Sum of electronic and zero-point Energies -333.918928 Eh
Sum of electronic and thermal Energies -333.908739 Eh
Sum of electronic and thermal Enthalpies -333.907795 Eh
Sum of electronic and thermal Free Energies -333.957452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.0011 -0.0006 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5374 -67.4528 -66.5453 4.0490 0.5358 -3.0254

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