GENERAL INFO

Title: 000030159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 Cl 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: -1202.70265615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4785 -0.0003 1.1295 3.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2781 -82.8838 -82.5265 0.0003 5.9677 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1202.70268258 Eh
Zero-point correction 0.097906 Eh
Thermal correction to Energy 0.107549 Eh
Thermal correction to Enthalpy 0.108493 Eh
Thermal correction to Gibbs Free Energy 0.060248 Eh
Sum of electronic and zero-point Energies -1202.604777 Eh
Sum of electronic and thermal Energies -1202.595134 Eh
Sum of electronic and thermal Enthalpies -1202.594190 Eh
Sum of electronic and thermal Free Energies -1202.642435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6229 0.0001 0.5003 3.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2538 -82.8836 -80.2917 -0.0002 5.7761 0.0000

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