GENERAL INFO

Title: 000029568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -1163.43625570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.9541 0.0001 2.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3848 -67.4480 -77.4810 -0.0008 0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1163.43625570 Eh
Zero-point correction 0.069372 Eh
Thermal correction to Energy 0.077751 Eh
Thermal correction to Enthalpy 0.078695 Eh
Thermal correction to Gibbs Free Energy 0.034088 Eh
Sum of electronic and zero-point Energies -1163.366884 Eh
Sum of electronic and thermal Energies -1163.358505 Eh
Sum of electronic and thermal Enthalpies -1163.357560 Eh
Sum of electronic and thermal Free Energies -1163.402167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.9541 0.0002 2.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3848 -62.6040 -77.4810 0.0004 -0.0008 -0.0005

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