GENERAL INFO

Title: 000229148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5BrO3
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: -508.143126366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7926 2.1399 -0.0017 3.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3997 -65.1293 -74.1015 -4.8759 -0.0039 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -508.143131882 Eh
Zero-point correction 0.105689 Eh
Thermal correction to Energy 0.114633 Eh
Thermal correction to Enthalpy 0.115577 Eh
Thermal correction to Gibbs Free Energy 0.070477 Eh
Sum of electronic and zero-point Energies -508.037443 Eh
Sum of electronic and thermal Energies -508.028499 Eh
Sum of electronic and thermal Enthalpies -508.027555 Eh
Sum of electronic and thermal Free Energies -508.072655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1746 1.5155 0.0017 3.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5622 -62.8912 -74.1015 1.3083 -0.0056 -0.0001

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