GENERAL INFO

Title: 000283504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13NO6
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: -1274.36390515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8569 0.6012 -0.1358 1.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8464 -163.6245 -159.3493 6.7981 -3.9426 0.6326

JOB |

Energies

Energy Value Units
SCF Done: -1274.36384990 Eh
Zero-point correction 0.284764 Eh
Thermal correction to Energy 0.307469 Eh
Thermal correction to Enthalpy 0.308413 Eh
Thermal correction to Gibbs Free Energy 0.227717 Eh
Sum of electronic and zero-point Energies -1274.079086 Eh
Sum of electronic and thermal Energies -1274.056381 Eh
Sum of electronic and thermal Enthalpies -1274.055437 Eh
Sum of electronic and thermal Free Energies -1274.136133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8612 -0.5867 0.1374 1.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9564 -163.2513 -159.6847 8.4859 0.4055 1.3474

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