GENERAL INFO

Title: 000264239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrO
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: -550.539097940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8105 2.3494 0.6302 6.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9352 -80.5999 -93.0066 -5.2744 -0.6331 4.8282

JOB |

Energies

Energy Value Units
SCF Done: -550.539112124 Eh
Zero-point correction 0.172017 Eh
Thermal correction to Energy 0.183413 Eh
Thermal correction to Enthalpy 0.184357 Eh
Thermal correction to Gibbs Free Energy 0.133267 Eh
Sum of electronic and zero-point Energies -550.367095 Eh
Sum of electronic and thermal Energies -550.355700 Eh
Sum of electronic and thermal Enthalpies -550.354755 Eh
Sum of electronic and thermal Free Energies -550.405845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2781 -3.4382 0.0798 6.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3277 -86.0431 -91.0850 -6.0324 0.4903 -7.6023

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