GENERAL INFO

Title: 000285747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O
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: -762.530997894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5289 0.4779 3.3123 6.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8955 -91.7666 -106.2306 -12.8187 5.0668 -0.0879

JOB |

Energies

Energy Value Units
SCF Done: -762.531015401 Eh
Zero-point correction 0.232067 Eh
Thermal correction to Energy 0.246675 Eh
Thermal correction to Enthalpy 0.247619 Eh
Thermal correction to Gibbs Free Energy 0.189734 Eh
Sum of electronic and zero-point Energies -762.298948 Eh
Sum of electronic and thermal Energies -762.284340 Eh
Sum of electronic and thermal Enthalpies -762.283396 Eh
Sum of electronic and thermal Free Energies -762.341281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6557 -1.3381 2.8275 6.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6657 -98.4404 -106.0569 -14.3810 3.6096 1.4425

Report data Creative Commons License
This HTML file Creative Commons License