GENERAL INFO

Title: 000274214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClN3O2
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: -1391.51367657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4350 7.4845 -0.6715 8.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0800 -132.0623 -138.3591 17.9447 0.1147 1.5824

JOB |

Energies

Energy Value Units
SCF Done: -1391.51368810 Eh
Zero-point correction 0.267527 Eh
Thermal correction to Energy 0.287994 Eh
Thermal correction to Enthalpy 0.288938 Eh
Thermal correction to Gibbs Free Energy 0.214742 Eh
Sum of electronic and zero-point Energies -1391.246161 Eh
Sum of electronic and thermal Energies -1391.225694 Eh
Sum of electronic and thermal Enthalpies -1391.224750 Eh
Sum of electronic and thermal Free Energies -1391.298946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3800 7.5402 -0.3149 8.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9659 -129.0337 -138.2459 16.4784 0.9307 2.5855

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