GENERAL INFO

Title: 000137275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 Cl 1 F 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: -803.222138671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8129 1.6131 0.0001 1.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7473 -61.9566 -69.3699 -1.9014 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -803.222144347 Eh
Zero-point correction 0.070698 Eh
Thermal correction to Energy 0.078735 Eh
Thermal correction to Enthalpy 0.079680 Eh
Thermal correction to Gibbs Free Energy 0.036089 Eh
Sum of electronic and zero-point Energies -803.151447 Eh
Sum of electronic and thermal Energies -803.143409 Eh
Sum of electronic and thermal Enthalpies -803.142465 Eh
Sum of electronic and thermal Free Energies -803.186055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5977 -1.7048 -0.0001 1.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4082 -62.8936 -69.3703 2.1717 0.0001 0.0002

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