GENERAL INFO

Title: 000229957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O3
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: -1104.20159635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1376 -2.4133 -3.1021 8.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2030 -142.5281 -138.8617 0.4423 3.2460 4.2074

JOB |

Energies

Energy Value Units
SCF Done: -1104.20158395 Eh
Zero-point correction 0.289830 Eh
Thermal correction to Energy 0.309882 Eh
Thermal correction to Enthalpy 0.310826 Eh
Thermal correction to Gibbs Free Energy 0.238903 Eh
Sum of electronic and zero-point Energies -1103.911754 Eh
Sum of electronic and thermal Energies -1103.891702 Eh
Sum of electronic and thermal Enthalpies -1103.890758 Eh
Sum of electronic and thermal Free Energies -1103.962681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0949 -3.8957 0.9329 8.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7172 -136.4674 -144.3293 -1.9361 2.1294 -2.8203

Report data Creative Commons License
This HTML file Creative Commons License