GENERAL INFO

Title: 000270910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172403
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: -951.899413021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0893 6.2309 -0.0011 6.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3589 -75.2374 -77.6200 0.2985 0.0026 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -951.899438025 Eh
Zero-point correction 0.115827 Eh
Thermal correction to Energy 0.125027 Eh
Thermal correction to Enthalpy 0.125971 Eh
Thermal correction to Gibbs Free Energy 0.080651 Eh
Sum of electronic and zero-point Energies -951.783611 Eh
Sum of electronic and thermal Energies -951.774411 Eh
Sum of electronic and thermal Enthalpies -951.773467 Eh
Sum of electronic and thermal Free Energies -951.818787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5591 6.3844 -0.0011 6.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8347 -72.1614 -77.6205 -0.1676 -0.0007 0.0068

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