GENERAL INFO

Title: 000273783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O4
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: -1180.66495851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.5343 0.1406 0.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1036 -142.1371 -138.1535 -3.8875 -11.2611 -4.8754

JOB |

Energies

Energy Value Units
SCF Done: -1180.66497816 Eh
Zero-point correction 0.318597 Eh
Thermal correction to Energy 0.340335 Eh
Thermal correction to Enthalpy 0.341279 Eh
Thermal correction to Gibbs Free Energy 0.265368 Eh
Sum of electronic and zero-point Energies -1180.346381 Eh
Sum of electronic and thermal Energies -1180.324644 Eh
Sum of electronic and thermal Enthalpies -1180.323699 Eh
Sum of electronic and thermal Free Energies -1180.399610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2798 -0.4648 0.1020 0.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0583 -140.6095 -140.8154 4.0538 -6.1866 -10.2841

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