GENERAL INFO

Title: 000263143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrO2
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: -510.332299092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5930 2.1318 0.0026 3.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8734 -83.4605 -72.5581 5.7432 0.0057 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -510.332294605 Eh
Zero-point correction 0.134571 Eh
Thermal correction to Energy 0.144887 Eh
Thermal correction to Enthalpy 0.145831 Eh
Thermal correction to Gibbs Free Energy 0.096533 Eh
Sum of electronic and zero-point Energies -510.197724 Eh
Sum of electronic and thermal Energies -510.187407 Eh
Sum of electronic and thermal Enthalpies -510.186463 Eh
Sum of electronic and thermal Free Energies -510.235761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7765 1.8871 0.0002 3.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9038 -80.3769 -72.5577 4.7365 -0.0004 -0.0059

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