GENERAL INFO

Title: 000266389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15N3O6
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: -1460.96024595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3627 2.0664 2.2333 5.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2709 -212.4223 -178.7818 3.2081 19.6841 2.9175

JOB |

Energies

Energy Value Units
SCF Done: -1460.96021748 Eh
Zero-point correction 0.328438 Eh
Thermal correction to Energy 0.354815 Eh
Thermal correction to Enthalpy 0.355759 Eh
Thermal correction to Gibbs Free Energy 0.266785 Eh
Sum of electronic and zero-point Energies -1460.631780 Eh
Sum of electronic and thermal Energies -1460.605402 Eh
Sum of electronic and thermal Enthalpies -1460.604458 Eh
Sum of electronic and thermal Free Energies -1460.693432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3206 -4.0114 2.6108 5.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9014 -215.9791 -176.3825 -2.0093 2.8900 -17.3109

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