GENERAL INFO

Title: 000066832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 Cl 1 N 2 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: -963.668661572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6894 0.0002 -0.0010 6.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1809 -85.4373 -86.4955 0.7215 0.0102 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -963.668638900 Eh
Zero-point correction 0.097446 Eh
Thermal correction to Energy 0.108499 Eh
Thermal correction to Enthalpy 0.109443 Eh
Thermal correction to Gibbs Free Energy 0.058848 Eh
Sum of electronic and zero-point Energies -963.571193 Eh
Sum of electronic and thermal Energies -963.560140 Eh
Sum of electronic and thermal Enthalpies -963.559195 Eh
Sum of electronic and thermal Free Energies -963.609791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1653 4.2514 0.0010 6.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3577 -87.2635 -86.4959 -4.3690 -0.0072 -0.0057

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