GENERAL INFO

Title: 000023016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 3 N 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: -1626.06570744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0329 3.6804 -0.0002 3.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6519 -69.1988 -72.6850 2.7798 -0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1626.06571019 Eh
Zero-point correction 0.057804 Eh
Thermal correction to Energy 0.065842 Eh
Thermal correction to Enthalpy 0.066787 Eh
Thermal correction to Gibbs Free Energy 0.023383 Eh
Sum of electronic and zero-point Energies -1626.007907 Eh
Sum of electronic and thermal Energies -1625.999868 Eh
Sum of electronic and thermal Enthalpies -1625.998924 Eh
Sum of electronic and thermal Free Energies -1626.042327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 -3.6803 0.0002 3.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6166 -67.9635 -72.6850 -3.3530 0.0002 -0.0003

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