GENERAL INFO

Title: 000251652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154847
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: -951.904930056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4927 0.7837 -0.0002 2.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7524 -66.3459 -77.5672 8.2600 -0.0007 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -951.904927769 Eh
Zero-point correction 0.115522 Eh
Thermal correction to Energy 0.124672 Eh
Thermal correction to Enthalpy 0.125616 Eh
Thermal correction to Gibbs Free Energy 0.080532 Eh
Sum of electronic and zero-point Energies -951.789406 Eh
Sum of electronic and thermal Energies -951.780256 Eh
Sum of electronic and thermal Enthalpies -951.779312 Eh
Sum of electronic and thermal Free Energies -951.824395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4558 0.8921 0.0002 2.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3871 -65.5799 -77.5673 -6.7613 -0.0005 0.0016

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