GENERAL INFO

Title: 000234378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135935
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: -625.732038015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4984 -1.4657 -1.0846 1.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3495 -87.5239 -103.3837 -0.2316 -2.4437 3.0232

JOB |

Energies

Energy Value Units
SCF Done: -625.732050273 Eh
Zero-point correction 0.176030 Eh
Thermal correction to Energy 0.188983 Eh
Thermal correction to Enthalpy 0.189927 Eh
Thermal correction to Gibbs Free Energy 0.133893 Eh
Sum of electronic and zero-point Energies -625.556020 Eh
Sum of electronic and thermal Energies -625.543067 Eh
Sum of electronic and thermal Enthalpies -625.542123 Eh
Sum of electronic and thermal Free Energies -625.598157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6457 1.3201 -1.1883 1.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0268 -86.5940 -102.9870 -0.4888 1.4820 -4.8873

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