GENERAL INFO

Title: 000018100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -445.802301498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4755 3.0501 -0.0001 3.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3432 -77.8959 -83.6256 -0.1436 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -445.802298345 Eh
Zero-point correction 0.090932 Eh
Thermal correction to Energy 0.101457 Eh
Thermal correction to Enthalpy 0.102402 Eh
Thermal correction to Gibbs Free Energy 0.052459 Eh
Sum of electronic and zero-point Energies -445.711367 Eh
Sum of electronic and thermal Energies -445.700841 Eh
Sum of electronic and thermal Enthalpies -445.699897 Eh
Sum of electronic and thermal Free Energies -445.749839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7112 -1.2870 -0.0001 3.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4353 -89.7491 -83.6250 6.6109 -0.0001 -0.0002

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