GENERAL INFO

Title: 000006359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 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: -971.960960313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1718 0.0001 -1.3593 1.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3233 -47.8135 -44.8101 -0.0012 -0.4519 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -971.960959651 Eh
Zero-point correction 0.018380 Eh
Thermal correction to Energy 0.023233 Eh
Thermal correction to Enthalpy 0.024177 Eh
Thermal correction to Gibbs Free Energy -0.012204 Eh
Sum of electronic and zero-point Energies -971.942579 Eh
Sum of electronic and thermal Energies -971.937726 Eh
Sum of electronic and thermal Enthalpies -971.936782 Eh
Sum of electronic and thermal Free Energies -971.973163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1593 0.0001 1.3608 1.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4581 -47.8135 -44.6374 0.0001 1.0670 -0.0003

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