GENERAL INFO

Title: 000148537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80147
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: -1050.48656871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3340 0.7911 -1.5855 1.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0214 -61.9196 -56.0760 -1.3894 -1.8872 2.3279

JOB |

Energies

Energy Value Units
SCF Done: -1050.48654762 Eh
Zero-point correction 0.075296 Eh
Thermal correction to Energy 0.082753 Eh
Thermal correction to Enthalpy 0.083697 Eh
Thermal correction to Gibbs Free Energy 0.040772 Eh
Sum of electronic and zero-point Energies -1050.411252 Eh
Sum of electronic and thermal Energies -1050.403795 Eh
Sum of electronic and thermal Enthalpies -1050.402850 Eh
Sum of electronic and thermal Free Energies -1050.445775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0876 -1.0176 1.4859 1.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2163 -62.5949 -55.2184 -0.8437 -0.7315 2.2926

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