GENERAL INFO

Title: 000016268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 Cl 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: -779.207790411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5441 1.9540 0.0012 2.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0759 -61.5258 -71.3468 -5.3814 -0.0012 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -779.207749112 Eh
Zero-point correction 0.082653 Eh
Thermal correction to Energy 0.090915 Eh
Thermal correction to Enthalpy 0.091859 Eh
Thermal correction to Gibbs Free Energy 0.048077 Eh
Sum of electronic and zero-point Energies -779.125097 Eh
Sum of electronic and thermal Energies -779.116834 Eh
Sum of electronic and thermal Enthalpies -779.115890 Eh
Sum of electronic and thermal Free Energies -779.159672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3969 2.0619 -0.0008 2.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9100 -61.0260 -71.3468 6.5021 0.0007 0.0034

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