GENERAL INFO

Title: 000063274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 4 O 4
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: -1288.72978375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5892 -0.1844 -0.2413 5.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5922 -148.1681 -153.7868 -18.9182 -0.7736 5.1829

JOB |

Energies

Energy Value Units
SCF Done: -1288.72982154 Eh
Zero-point correction 0.305248 Eh
Thermal correction to Energy 0.327528 Eh
Thermal correction to Enthalpy 0.328472 Eh
Thermal correction to Gibbs Free Energy 0.250750 Eh
Sum of electronic and zero-point Energies -1288.424574 Eh
Sum of electronic and thermal Energies -1288.402293 Eh
Sum of electronic and thermal Enthalpies -1288.401349 Eh
Sum of electronic and thermal Free Energies -1288.479072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5570 0.6591 0.0248 5.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8903 -149.1121 -156.3292 -22.6154 -5.4513 -4.2742

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