GENERAL INFO

Title: 000268458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClN3O
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: -1164.22942195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7606 -2.1936 -0.0683 3.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8639 -104.5394 -109.8856 0.4875 -0.6787 0.6480

JOB |

Energies

Energy Value Units
SCF Done: -1164.22936310 Eh
Zero-point correction 0.243842 Eh
Thermal correction to Energy 0.260110 Eh
Thermal correction to Enthalpy 0.261054 Eh
Thermal correction to Gibbs Free Energy 0.195015 Eh
Sum of electronic and zero-point Energies -1163.985521 Eh
Sum of electronic and thermal Energies -1163.969253 Eh
Sum of electronic and thermal Enthalpies -1163.968309 Eh
Sum of electronic and thermal Free Energies -1164.034348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8016 2.0619 -0.5794 3.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5441 -104.9586 -109.2779 0.1011 0.9857 -1.8195

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