GENERAL INFO

Title: 000007806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 Cl 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: -704.065980768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0742 0.0000 0.0000 0.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8180 -54.0896 -65.9647 0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -704.065980768 Eh
Zero-point correction 0.078992 Eh
Thermal correction to Energy 0.086141 Eh
Thermal correction to Enthalpy 0.087085 Eh
Thermal correction to Gibbs Free Energy 0.045625 Eh
Sum of electronic and zero-point Energies -703.986988 Eh
Sum of electronic and thermal Energies -703.979840 Eh
Sum of electronic and thermal Enthalpies -703.978896 Eh
Sum of electronic and thermal Free Energies -704.020356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0742 0.0000 0.0000 0.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9167 -54.0896 -65.9647 0.0000 0.0000 0.0000

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