GENERAL INFO

Title: 000034075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Br 2 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: -564.625198461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2833 -1.3866 -0.0769 1.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1519 -54.5872 -53.9294 -0.0358 -0.4434 -0.2630

JOB |

Energies

Energy Value Units
SCF Done: -564.625197812 Eh
Zero-point correction 0.046335 Eh
Thermal correction to Energy 0.052748 Eh
Thermal correction to Enthalpy 0.053692 Eh
Thermal correction to Gibbs Free Energy 0.012649 Eh
Sum of electronic and zero-point Energies -564.578863 Eh
Sum of electronic and thermal Energies -564.572450 Eh
Sum of electronic and thermal Enthalpies -564.571506 Eh
Sum of electronic and thermal Free Energies -564.612549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6990 -1.2328 0.0202 1.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0372 -54.3785 -53.8741 -1.7713 -0.1636 -0.2883

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