GENERAL INFO

Title: 000116141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -447.008362180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5423 2.2873 -0.0005 2.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8498 -74.3460 -85.6380 5.7600 -0.0020 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -447.008364242 Eh
Zero-point correction 0.112936 Eh
Thermal correction to Energy 0.124481 Eh
Thermal correction to Enthalpy 0.125425 Eh
Thermal correction to Gibbs Free Energy 0.073918 Eh
Sum of electronic and zero-point Energies -446.895428 Eh
Sum of electronic and thermal Energies -446.883883 Eh
Sum of electronic and thermal Enthalpies -446.882939 Eh
Sum of electronic and thermal Free Energies -446.934447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5277 2.2970 0.0005 2.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7982 -71.0864 -85.6380 -4.7272 -0.0021 0.0018

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