GENERAL INFO

Title: 000292094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O4
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: -949.841468189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3998 4.9772 2.2646 5.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2623 -112.1654 -117.9900 16.0986 6.6478 -6.8310

JOB |

Energies

Energy Value Units
SCF Done: -949.841464035 Eh
Zero-point correction 0.237139 Eh
Thermal correction to Energy 0.254495 Eh
Thermal correction to Enthalpy 0.255439 Eh
Thermal correction to Gibbs Free Energy 0.190764 Eh
Sum of electronic and zero-point Energies -949.604325 Eh
Sum of electronic and thermal Energies -949.586969 Eh
Sum of electronic and thermal Enthalpies -949.586025 Eh
Sum of electronic and thermal Free Energies -949.650700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3311 5.0048 2.2754 5.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9775 -111.4869 -117.9044 15.7818 6.6378 -6.5246

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