GENERAL INFO

Title: 000219689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.723175864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6676 -4.0175 0.8763 8.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3806 -94.7277 -107.5549 0.5141 3.0596 0.2082

JOB |

Energies

Energy Value Units
SCF Done: -800.723161036 Eh
Zero-point correction 0.247264 Eh
Thermal correction to Energy 0.265642 Eh
Thermal correction to Enthalpy 0.266586 Eh
Thermal correction to Gibbs Free Energy 0.199689 Eh
Sum of electronic and zero-point Energies -800.475897 Eh
Sum of electronic and thermal Energies -800.457519 Eh
Sum of electronic and thermal Enthalpies -800.456575 Eh
Sum of electronic and thermal Free Energies -800.523472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2652 -2.7158 -0.0067 8.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8060 -94.5793 -107.1742 7.6245 -0.1300 -0.0375

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