GENERAL INFO

Title: 000234851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3
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: -913.963745162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3087 -1.6096 -1.8576 2.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3276 -100.4982 -124.1815 -2.6595 -1.5702 2.9664

JOB |

Energies

Energy Value Units
SCF Done: -913.963735923 Eh
Zero-point correction 0.260551 Eh
Thermal correction to Energy 0.278193 Eh
Thermal correction to Enthalpy 0.279138 Eh
Thermal correction to Gibbs Free Energy 0.212207 Eh
Sum of electronic and zero-point Energies -913.703185 Eh
Sum of electronic and thermal Energies -913.685542 Eh
Sum of electronic and thermal Enthalpies -913.684598 Eh
Sum of electronic and thermal Free Energies -913.751529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3776 1.6512 1.7691 2.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5920 -100.2156 -124.5596 2.8746 1.4035 1.5592

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