GENERAL INFO

Title: 000279854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O7
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: -1251.29435327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8741 -1.1706 1.1011 5.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8792 -161.8046 -136.9152 0.7033 -3.5523 2.7217

JOB |

Energies

Energy Value Units
SCF Done: -1251.29437117 Eh
Zero-point correction 0.259580 Eh
Thermal correction to Energy 0.281046 Eh
Thermal correction to Enthalpy 0.281990 Eh
Thermal correction to Gibbs Free Energy 0.205679 Eh
Sum of electronic and zero-point Energies -1251.034791 Eh
Sum of electronic and thermal Energies -1251.013325 Eh
Sum of electronic and thermal Enthalpies -1251.012381 Eh
Sum of electronic and thermal Free Energies -1251.088692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8827 -0.9312 1.2787 5.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6312 -160.4323 -138.3085 0.0431 -3.5781 6.4687

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