GENERAL INFO

Title: 000068502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43447
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: -394.968942152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3328 1.2339 0.0000 1.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8110 -46.3750 -65.1534 10.0564 -0.0020 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -394.968971575 Eh
Zero-point correction 0.095295 Eh
Thermal correction to Energy 0.103785 Eh
Thermal correction to Enthalpy 0.104729 Eh
Thermal correction to Gibbs Free Energy 0.061197 Eh
Sum of electronic and zero-point Energies -394.873676 Eh
Sum of electronic and thermal Energies -394.865187 Eh
Sum of electronic and thermal Enthalpies -394.864243 Eh
Sum of electronic and thermal Free Energies -394.907775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7157 0.5955 0.0000 1.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1755 -41.8186 -65.1538 -1.2479 -0.0019 -0.0006

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