GENERAL INFO

Title: 000259943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O
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: -724.503314597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0820 -2.5426 -0.0044 3.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6909 -90.2372 -105.6062 23.7180 -0.0341 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -724.503320358 Eh
Zero-point correction 0.227149 Eh
Thermal correction to Energy 0.241020 Eh
Thermal correction to Enthalpy 0.241964 Eh
Thermal correction to Gibbs Free Energy 0.186782 Eh
Sum of electronic and zero-point Energies -724.276171 Eh
Sum of electronic and thermal Energies -724.262300 Eh
Sum of electronic and thermal Enthalpies -724.261356 Eh
Sum of electronic and thermal Free Energies -724.316538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0657 2.5622 0.0044 3.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2684 -90.3785 -105.6062 -23.4259 0.0343 -0.0083

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