GENERAL INFO

Title: 000246822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O3
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: -1066.17565679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7224 -1.4994 -2.0573 3.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3779 -138.1373 -144.2035 -1.9822 -10.3455 2.8263

JOB |

Energies

Energy Value Units
SCF Done: -1066.17568656 Eh
Zero-point correction 0.285928 Eh
Thermal correction to Energy 0.304154 Eh
Thermal correction to Enthalpy 0.305098 Eh
Thermal correction to Gibbs Free Energy 0.237975 Eh
Sum of electronic and zero-point Energies -1065.889759 Eh
Sum of electronic and thermal Energies -1065.871533 Eh
Sum of electronic and thermal Enthalpies -1065.870588 Eh
Sum of electronic and thermal Free Energies -1065.937712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5918 -2.0007 -1.7063 3.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6985 -136.8258 -144.3526 -6.0568 -10.7635 1.9405

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