GENERAL INFO

Title: 000262253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrO2
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: -625.706118807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0686 0.9529 0.0009 0.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8534 -101.8212 -93.4589 2.2364 0.0055 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -625.706156199 Eh
Zero-point correction 0.174919 Eh
Thermal correction to Energy 0.187284 Eh
Thermal correction to Enthalpy 0.188228 Eh
Thermal correction to Gibbs Free Energy 0.135208 Eh
Sum of electronic and zero-point Energies -625.531237 Eh
Sum of electronic and thermal Energies -625.518873 Eh
Sum of electronic and thermal Enthalpies -625.517928 Eh
Sum of electronic and thermal Free Energies -625.570948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2918 -0.9096 0.0002 0.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6483 -102.2177 -93.4601 -4.3774 0.0014 0.0063

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