GENERAL INFO

Title: 000223326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Br2O2
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: -407.748840132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8669 -3.0054 -0.0011 4.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8342 -68.6183 -79.4760 7.3400 0.0026 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -407.748841446 Eh
Zero-point correction 0.085491 Eh
Thermal correction to Energy 0.095438 Eh
Thermal correction to Enthalpy 0.096383 Eh
Thermal correction to Gibbs Free Energy 0.048322 Eh
Sum of electronic and zero-point Energies -407.663350 Eh
Sum of electronic and thermal Energies -407.653403 Eh
Sum of electronic and thermal Enthalpies -407.652459 Eh
Sum of electronic and thermal Free Energies -407.700519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9244 2.9496 0.0003 4.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6609 -69.0315 -79.4759 -10.8644 -0.0010 0.0012

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