GENERAL INFO

Title: 000258064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2O2
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: -676.540903418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7708 -0.0225 2.1132 3.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6861 -115.0762 -115.4300 -1.4864 0.8965 -2.9668

JOB |

Energies

Energy Value Units
SCF Done: -676.540838912 Eh
Zero-point correction 0.170677 Eh
Thermal correction to Energy 0.185988 Eh
Thermal correction to Enthalpy 0.186932 Eh
Thermal correction to Gibbs Free Energy 0.122516 Eh
Sum of electronic and zero-point Energies -676.370162 Eh
Sum of electronic and thermal Energies -676.354851 Eh
Sum of electronic and thermal Enthalpies -676.353907 Eh
Sum of electronic and thermal Free Energies -676.418323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7710 -1.0944 -1.8079 3.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3618 -111.7985 -117.6321 -0.8197 -1.9955 2.2149

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