GENERAL INFO

Title: 000037502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -1050.48346709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6768 0.0006 -1.5505 1.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6331 -61.4760 -56.6929 -0.0425 -2.0312 -0.0193

JOB |

Energies

Energy Value Units
SCF Done: -1050.48346051 Eh
Zero-point correction 0.075229 Eh
Thermal correction to Energy 0.082730 Eh
Thermal correction to Enthalpy 0.083674 Eh
Thermal correction to Gibbs Free Energy 0.040321 Eh
Sum of electronic and zero-point Energies -1050.408231 Eh
Sum of electronic and thermal Energies -1050.400731 Eh
Sum of electronic and thermal Enthalpies -1050.399787 Eh
Sum of electronic and thermal Free Energies -1050.443139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6478 -0.0086 1.5627 1.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9242 -61.4758 -56.2805 -0.0007 -2.8202 0.0043

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