GENERAL INFO

Title: 000080655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Br 1 O 2
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: -625.726013712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0017 2.1002 -0.5326 2.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9256 -90.0227 -98.9516 7.3167 -1.9033 -2.7895

JOB |

Energies

Energy Value Units
SCF Done: -625.726080344 Eh
Zero-point correction 0.174806 Eh
Thermal correction to Energy 0.188238 Eh
Thermal correction to Enthalpy 0.189182 Eh
Thermal correction to Gibbs Free Energy 0.132197 Eh
Sum of electronic and zero-point Energies -625.551275 Eh
Sum of electronic and thermal Energies -625.537842 Eh
Sum of electronic and thermal Enthalpies -625.536898 Eh
Sum of electronic and thermal Free Energies -625.593884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9951 2.1724 0.0306 2.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9121 -88.6096 -99.7519 10.0050 0.1895 -0.0765

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