GENERAL INFO

Title: 000262637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O
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: -839.846830993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3833 1.2470 -4.6320 4.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0768 -109.5160 -102.2647 -0.3918 0.6300 5.3849

JOB |

Energies

Energy Value Units
SCF Done: -839.846793888 Eh
Zero-point correction 0.266870 Eh
Thermal correction to Energy 0.283088 Eh
Thermal correction to Enthalpy 0.284032 Eh
Thermal correction to Gibbs Free Energy 0.221180 Eh
Sum of electronic and zero-point Energies -839.579924 Eh
Sum of electronic and thermal Energies -839.563706 Eh
Sum of electronic and thermal Enthalpies -839.562762 Eh
Sum of electronic and thermal Free Energies -839.625614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5159 -1.6475 4.4623 4.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9807 -110.0867 -101.8826 -0.4210 -1.8058 4.6044

Report data Creative Commons License
This HTML file Creative Commons License