GENERAL INFO

Title: 000084476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -743.323714449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5603 -0.5003 0.0001 0.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8533 -60.5383 -72.0593 3.5286 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -743.323703239 Eh
Zero-point correction 0.106239 Eh
Thermal correction to Energy 0.115077 Eh
Thermal correction to Enthalpy 0.116021 Eh
Thermal correction to Gibbs Free Energy 0.070920 Eh
Sum of electronic and zero-point Energies -743.217464 Eh
Sum of electronic and thermal Energies -743.208627 Eh
Sum of electronic and thermal Enthalpies -743.207683 Eh
Sum of electronic and thermal Free Energies -743.252783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4839 0.5742 0.0001 0.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0933 -59.7275 -72.0595 1.1307 -0.0003 0.0000

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