GENERAL INFO

Title: 000289732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN3O
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: -1201.07325197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0785 -1.1281 0.3821 1.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8884 -116.6867 -112.7224 -0.6588 1.4341 4.4774

JOB |

Energies

Energy Value Units
SCF Done: -1201.07327727 Eh
Zero-point correction 0.227921 Eh
Thermal correction to Energy 0.244141 Eh
Thermal correction to Enthalpy 0.245085 Eh
Thermal correction to Gibbs Free Energy 0.182893 Eh
Sum of electronic and zero-point Energies -1200.845356 Eh
Sum of electronic and thermal Energies -1200.829136 Eh
Sum of electronic and thermal Enthalpies -1200.828192 Eh
Sum of electronic and thermal Free Energies -1200.890385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0829 -1.0847 0.4819 1.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1987 -115.5737 -113.2669 -0.7094 0.9541 4.4816

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