GENERAL INFO

Title: 000078528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 1 Cl 1 O 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: -740.193147520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3846 -2.4612 -1.6342 3.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3694 -56.7038 -56.5219 -6.0418 -1.0877 2.9111

JOB |

Energies

Energy Value Units
SCF Done: -740.193138422 Eh
Zero-point correction 0.069270 Eh
Thermal correction to Energy 0.077302 Eh
Thermal correction to Enthalpy 0.078246 Eh
Thermal correction to Gibbs Free Energy 0.032813 Eh
Sum of electronic and zero-point Energies -740.123868 Eh
Sum of electronic and thermal Energies -740.115837 Eh
Sum of electronic and thermal Enthalpies -740.114893 Eh
Sum of electronic and thermal Free Energies -740.160325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0275 2.6900 1.7516 3.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8001 -53.5576 -56.6081 4.2745 -1.3143 4.5417

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