GENERAL INFO

Title: 000033068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 2 Cl 2 N 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: -1383.97000026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5767 2.9218 -0.0002 3.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9750 -109.5642 -116.9725 -8.3995 0.0014 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1383.96998461 Eh
Zero-point correction 0.113827 Eh
Thermal correction to Energy 0.127178 Eh
Thermal correction to Enthalpy 0.128122 Eh
Thermal correction to Gibbs Free Energy 0.070152 Eh
Sum of electronic and zero-point Energies -1383.856158 Eh
Sum of electronic and thermal Energies -1383.842807 Eh
Sum of electronic and thermal Enthalpies -1383.841863 Eh
Sum of electronic and thermal Free Energies -1383.899832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3963 3.0123 0.0002 3.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0442 -112.8973 -116.9718 10.9609 0.0020 0.0020

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