GENERAL INFO

Title: 000279061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClN2O
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: -951.914249300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4152 4.0096 0.0041 4.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2201 -63.9669 -77.5038 14.6219 0.0180 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -951.914265751 Eh
Zero-point correction 0.114867 Eh
Thermal correction to Energy 0.124339 Eh
Thermal correction to Enthalpy 0.125284 Eh
Thermal correction to Gibbs Free Energy 0.079348 Eh
Sum of electronic and zero-point Energies -951.799399 Eh
Sum of electronic and thermal Energies -951.789926 Eh
Sum of electronic and thermal Enthalpies -951.788982 Eh
Sum of electronic and thermal Free Energies -951.834917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5437 -3.9294 0.0041 4.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1629 -63.7434 -77.5040 15.3083 -0.0194 -0.0026

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