GENERAL INFO

Title: 000267564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O7
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: -1367.98449481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7763 1.9937 1.8665 5.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3663 -140.5150 -171.7921 9.1747 -4.5305 -1.8476

JOB |

Energies

Energy Value Units
SCF Done: -1367.98450686 Eh
Zero-point correction 0.322381 Eh
Thermal correction to Energy 0.347203 Eh
Thermal correction to Enthalpy 0.348147 Eh
Thermal correction to Gibbs Free Energy 0.263830 Eh
Sum of electronic and zero-point Energies -1367.662126 Eh
Sum of electronic and thermal Energies -1367.637304 Eh
Sum of electronic and thermal Enthalpies -1367.636359 Eh
Sum of electronic and thermal Free Energies -1367.720677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7879 1.9081 1.9267 5.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7644 -140.2432 -171.5637 9.2951 -3.7740 0.0370

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