GENERAL INFO

Title: 000240802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN3
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: -1009.38561948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2373 -2.1294 0.2118 3.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7906 -74.0756 -92.7783 -12.6360 0.8872 -1.3899

JOB |

Energies

Energy Value Units
SCF Done: -1009.38562059 Eh
Zero-point correction 0.161723 Eh
Thermal correction to Energy 0.172370 Eh
Thermal correction to Enthalpy 0.173314 Eh
Thermal correction to Gibbs Free Energy 0.124868 Eh
Sum of electronic and zero-point Energies -1009.223898 Eh
Sum of electronic and thermal Energies -1009.213251 Eh
Sum of electronic and thermal Enthalpies -1009.212307 Eh
Sum of electronic and thermal Free Energies -1009.260753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4892 1.8404 0.0051 3.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9520 -70.4179 -92.8836 9.9873 0.0847 -0.1448

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