GENERAL INFO

Title: 000272586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O
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: -953.971878768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9826 6.8974 -1.3852 8.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7377 -135.2226 -134.0203 15.9224 -8.2850 8.9249

JOB |

Energies

Energy Value Units
SCF Done: -953.971842481 Eh
Zero-point correction 0.283075 Eh
Thermal correction to Energy 0.300698 Eh
Thermal correction to Enthalpy 0.301642 Eh
Thermal correction to Gibbs Free Energy 0.236173 Eh
Sum of electronic and zero-point Energies -953.688768 Eh
Sum of electronic and thermal Energies -953.671144 Eh
Sum of electronic and thermal Enthalpies -953.670200 Eh
Sum of electronic and thermal Free Energies -953.735669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5583 6.7962 2.5494 8.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4874 -133.7809 -138.2016 -13.4558 -8.0450 -10.8653

Report data Creative Commons License
This HTML file Creative Commons License