GENERAL INFO

Title: 000070990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 6 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: -3043.42406961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2763 -0.3142 -0.0001 2.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1457 -113.0430 -115.1682 2.9549 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3043.42406207 Eh
Zero-point correction 0.056177 Eh
Thermal correction to Energy 0.069339 Eh
Thermal correction to Enthalpy 0.070283 Eh
Thermal correction to Gibbs Free Energy 0.014262 Eh
Sum of electronic and zero-point Energies -3043.367885 Eh
Sum of electronic and thermal Energies -3043.354723 Eh
Sum of electronic and thermal Enthalpies -3043.353779 Eh
Sum of electronic and thermal Free Energies -3043.409800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2596 -0.4181 -0.0007 2.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7273 -112.6110 -115.1686 3.2022 -0.0049 -0.0014

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