GENERAL INFO

Title: 000296489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O2
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: -1067.45313592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1061 -0.0770 -0.0368 4.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5415 -98.5339 -83.4695 0.1038 -0.7917 -0.4855

JOB |

Energies

Energy Value Units
SCF Done: -1067.45314497 Eh
Zero-point correction 0.167687 Eh
Thermal correction to Energy 0.180911 Eh
Thermal correction to Enthalpy 0.181855 Eh
Thermal correction to Gibbs Free Energy 0.125687 Eh
Sum of electronic and zero-point Energies -1067.285458 Eh
Sum of electronic and thermal Energies -1067.272234 Eh
Sum of electronic and thermal Enthalpies -1067.271290 Eh
Sum of electronic and thermal Free Energies -1067.327458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1031 0.0293 -0.1790 4.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8636 -94.4665 -87.5756 -0.5143 0.4803 -6.6904

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