GENERAL INFO

Title: 000270330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15N3O3
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: -1121.45649309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3564 1.5933 0.0263 5.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4577 -132.0971 -141.4208 -17.2117 8.3163 4.2588

JOB |

Energies

Energy Value Units
SCF Done: -1121.45649576 Eh
Zero-point correction 0.301312 Eh
Thermal correction to Energy 0.322067 Eh
Thermal correction to Enthalpy 0.323012 Eh
Thermal correction to Gibbs Free Energy 0.248405 Eh
Sum of electronic and zero-point Energies -1121.155184 Eh
Sum of electronic and thermal Energies -1121.134428 Eh
Sum of electronic and thermal Enthalpies -1121.133484 Eh
Sum of electronic and thermal Free Energies -1121.208091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3682 1.5520 0.0779 5.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4646 -132.8011 -141.0273 -17.7884 7.7184 4.5685

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