GENERAL INFO

Title: 000037483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Br 1 O 1
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: -550.543387711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5335 2.6855 1.0445 2.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6968 -91.4013 -88.9777 2.3697 2.7604 2.2640

JOB |

Energies

Energy Value Units
SCF Done: -550.543419979 Eh
Zero-point correction 0.171437 Eh
Thermal correction to Energy 0.183194 Eh
Thermal correction to Enthalpy 0.184138 Eh
Thermal correction to Gibbs Free Energy 0.130933 Eh
Sum of electronic and zero-point Energies -550.371983 Eh
Sum of electronic and thermal Energies -550.360226 Eh
Sum of electronic and thermal Enthalpies -550.359282 Eh
Sum of electronic and thermal Free Energies -550.412487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3239 2.6004 0.2660 2.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8013 -84.8117 -90.4036 4.1897 1.0327 2.9894

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