GENERAL INFO

Title: 000267415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4Br2O2
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: -521.918169469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1262 0.0002 -0.0004 6.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0496 -100.8933 -91.6261 0.0005 -0.0026 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -521.918169447 Eh
Zero-point correction 0.103321 Eh
Thermal correction to Energy 0.114762 Eh
Thermal correction to Enthalpy 0.115707 Eh
Thermal correction to Gibbs Free Energy 0.062923 Eh
Sum of electronic and zero-point Energies -521.814849 Eh
Sum of electronic and thermal Energies -521.803407 Eh
Sum of electronic and thermal Enthalpies -521.802463 Eh
Sum of electronic and thermal Free Energies -521.855246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1262 0.0000 0.0000 6.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5383 -91.6261 -100.8933 0.0009 0.0000 -0.0231

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