GENERAL INFO

Title: 000270727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrO3
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: -700.850213296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1641 -5.6061 0.1784 6.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7547 -112.5102 -101.6740 -1.9892 3.5142 -1.7583

JOB |

Energies

Energy Value Units
SCF Done: -700.850258723 Eh
Zero-point correction 0.179975 Eh
Thermal correction to Energy 0.194166 Eh
Thermal correction to Enthalpy 0.195110 Eh
Thermal correction to Gibbs Free Energy 0.136359 Eh
Sum of electronic and zero-point Energies -700.670284 Eh
Sum of electronic and thermal Energies -700.656093 Eh
Sum of electronic and thermal Enthalpies -700.655149 Eh
Sum of electronic and thermal Free Energies -700.713900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5092 -6.0403 0.0068 6.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5790 -113.8969 -101.3506 5.9373 3.4162 -1.7838

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