GENERAL INFO

Title: 000247369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O3
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: -952.015923575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2734 -4.7994 0.5860 4.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0874 -117.7947 -124.8438 10.7424 -0.8992 1.9538

JOB |

Energies

Energy Value Units
SCF Done: -952.015933873 Eh
Zero-point correction 0.265747 Eh
Thermal correction to Energy 0.284421 Eh
Thermal correction to Enthalpy 0.285365 Eh
Thermal correction to Gibbs Free Energy 0.215564 Eh
Sum of electronic and zero-point Energies -951.750186 Eh
Sum of electronic and thermal Energies -951.731513 Eh
Sum of electronic and thermal Enthalpies -951.730569 Eh
Sum of electronic and thermal Free Energies -951.800370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3438 4.7702 -0.6626 4.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7734 -118.0189 -124.9381 -10.2314 0.5984 1.9600

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