GENERAL INFO

Title: 000036872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Br 1 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: -591.102970897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3604 1.2190 0.7130 2.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8178 -49.3282 -46.3484 0.3978 -0.2123 -0.3112

JOB |

Energies

Energy Value Units
SCF Done: -591.102995771 Eh
Zero-point correction 0.083666 Eh
Thermal correction to Energy 0.090251 Eh
Thermal correction to Enthalpy 0.091195 Eh
Thermal correction to Gibbs Free Energy 0.051555 Eh
Sum of electronic and zero-point Energies -591.019330 Eh
Sum of electronic and thermal Energies -591.012745 Eh
Sum of electronic and thermal Enthalpies -591.011801 Eh
Sum of electronic and thermal Free Energies -591.051441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7231 -2.0497 0.6294 2.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5457 -48.2952 -46.2907 2.3194 -0.3824 0.0691

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