GENERAL INFO

Title: 000069329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42357
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: -743.326273557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0498 -0.0012 -2.0965 2.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1963 -61.2701 -71.5663 0.0018 5.7519 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -743.326269994 Eh
Zero-point correction 0.107339 Eh
Thermal correction to Energy 0.115832 Eh
Thermal correction to Enthalpy 0.116776 Eh
Thermal correction to Gibbs Free Energy 0.071311 Eh
Sum of electronic and zero-point Energies -743.218931 Eh
Sum of electronic and thermal Energies -743.210438 Eh
Sum of electronic and thermal Enthalpies -743.209494 Eh
Sum of electronic and thermal Free Energies -743.254959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2531 0.0009 2.0819 2.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8663 -61.2701 -69.4613 -0.0008 -3.2603 -0.0016

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