GENERAL INFO

Title: 000236794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O2
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: -875.724725451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3253 -0.6721 0.0449 0.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7480 -114.9692 -120.0575 -8.9942 -2.1581 -4.6871

JOB |

Energies

Energy Value Units
SCF Done: -875.724735554 Eh
Zero-point correction 0.241204 Eh
Thermal correction to Energy 0.257391 Eh
Thermal correction to Enthalpy 0.258336 Eh
Thermal correction to Gibbs Free Energy 0.195719 Eh
Sum of electronic and zero-point Energies -875.483532 Eh
Sum of electronic and thermal Energies -875.467344 Eh
Sum of electronic and thermal Enthalpies -875.466400 Eh
Sum of electronic and thermal Free Energies -875.529016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3295 -0.6660 0.0854 0.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8839 -115.4157 -119.4787 -9.3060 -1.6807 -4.9323

Report data Creative Commons License
This HTML file Creative Commons License