GENERAL INFO

Title: 000292400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O3
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: -912.783054798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3502 1.4163 0.0023 3.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8787 -97.1885 -117.5054 18.2003 1.7451 0.6519

JOB |

Energies

Energy Value Units
SCF Done: -912.783069203 Eh
Zero-point correction 0.241344 Eh
Thermal correction to Energy 0.257392 Eh
Thermal correction to Enthalpy 0.258337 Eh
Thermal correction to Gibbs Free Energy 0.197494 Eh
Sum of electronic and zero-point Energies -912.541725 Eh
Sum of electronic and thermal Energies -912.525677 Eh
Sum of electronic and thermal Enthalpies -912.524733 Eh
Sum of electronic and thermal Free Energies -912.585575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4267 1.2196 -0.0060 3.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6518 -95.4578 -117.4711 -15.2835 1.7145 -1.0967

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