GENERAL INFO

Title: 000292467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4ClN3
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: -854.705129330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8576 0.9159 0.0001 5.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5279 -68.3344 -63.1840 7.1200 0.0018 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -854.705170593 Eh
Zero-point correction 0.089761 Eh
Thermal correction to Energy 0.098097 Eh
Thermal correction to Enthalpy 0.099042 Eh
Thermal correction to Gibbs Free Energy 0.055595 Eh
Sum of electronic and zero-point Energies -854.615409 Eh
Sum of electronic and thermal Energies -854.607073 Eh
Sum of electronic and thermal Enthalpies -854.606129 Eh
Sum of electronic and thermal Free Energies -854.649576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9202 0.3139 0.0001 5.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5594 -71.3581 -63.1845 8.0401 -0.0020 0.0014

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