GENERAL INFO

Title: 000029013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22664
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: -1163.43969437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0003 1.2578 -0.0002 1.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0026 -68.5544 -77.4289 -0.0272 -0.0003 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1163.43970043 Eh
Zero-point correction 0.069364 Eh
Thermal correction to Energy 0.077767 Eh
Thermal correction to Enthalpy 0.078712 Eh
Thermal correction to Gibbs Free Energy 0.033848 Eh
Sum of electronic and zero-point Energies -1163.370337 Eh
Sum of electronic and thermal Energies -1163.361933 Eh
Sum of electronic and thermal Enthalpies -1163.360989 Eh
Sum of electronic and thermal Free Energies -1163.405852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9524 -1.2943 -0.0002 1.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8942 -68.0619 -77.4286 -0.8461 0.0002 -0.0006

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