GENERAL INFO

Title: 000277545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClN3
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: -932.008819760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6579 -2.8305 0.0459 3.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7790 -72.6159 -79.6983 13.5978 -0.1577 -0.4592

JOB |

Energies

Energy Value Units
SCF Done: -932.008817909 Eh
Zero-point correction 0.125267 Eh
Thermal correction to Energy 0.136163 Eh
Thermal correction to Enthalpy 0.137107 Eh
Thermal correction to Gibbs Free Energy 0.087614 Eh
Sum of electronic and zero-point Energies -931.883551 Eh
Sum of electronic and thermal Energies -931.872655 Eh
Sum of electronic and thermal Enthalpies -931.871711 Eh
Sum of electronic and thermal Free Energies -931.921204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7273 -2.7641 0.0036 3.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7832 -73.4719 -79.6993 -14.6786 0.0117 0.0068

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