GENERAL INFO

Title: 000257401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN3O2
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: -1276.19365249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5674 -0.7532 0.2211 3.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6157 -119.1522 -119.4764 -0.7829 -1.6857 -0.6750

JOB |

Energies

Energy Value Units
SCF Done: -1276.19359644 Eh
Zero-point correction 0.231341 Eh
Thermal correction to Energy 0.248282 Eh
Thermal correction to Enthalpy 0.249226 Eh
Thermal correction to Gibbs Free Energy 0.183696 Eh
Sum of electronic and zero-point Energies -1275.962255 Eh
Sum of electronic and thermal Energies -1275.945315 Eh
Sum of electronic and thermal Enthalpies -1275.944370 Eh
Sum of electronic and thermal Free Energies -1276.009900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5928 0.5943 0.2866 3.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3849 -119.0431 -119.4173 0.0125 1.6822 0.6032

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