GENERAL INFO

Title: 000018175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15667
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: -591.110288212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0787 -0.6904 0.1654 0.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0153 -45.6020 -46.4088 1.3301 0.4099 0.5548

JOB |

Energies

Energy Value Units
SCF Done: -591.110239346 Eh
Zero-point correction 0.083925 Eh
Thermal correction to Energy 0.090512 Eh
Thermal correction to Enthalpy 0.091457 Eh
Thermal correction to Gibbs Free Energy 0.051774 Eh
Sum of electronic and zero-point Energies -591.026315 Eh
Sum of electronic and thermal Energies -591.019727 Eh
Sum of electronic and thermal Enthalpies -591.018783 Eh
Sum of electronic and thermal Free Energies -591.058465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0212 0.6995 0.1429 0.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1638 -45.1831 -46.3482 -0.6806 -0.1027 -0.5802

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