GENERAL INFO

Title: 000028487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -394.976391675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9899 -2.4144 0.0000 2.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2986 -49.5009 -65.1497 5.5163 -0.0002 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -394.976390917 Eh
Zero-point correction 0.095740 Eh
Thermal correction to Energy 0.104095 Eh
Thermal correction to Enthalpy 0.105039 Eh
Thermal correction to Gibbs Free Energy 0.061744 Eh
Sum of electronic and zero-point Energies -394.880651 Eh
Sum of electronic and thermal Energies -394.872296 Eh
Sum of electronic and thermal Enthalpies -394.871352 Eh
Sum of electronic and thermal Free Energies -394.914647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8858 2.4543 0.0000 2.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9807 -49.5011 -65.1495 -7.1361 0.0002 0.0007

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