GENERAL INFO

Title: 000244302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N2O6
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: -1407.12114521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.9459 0.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2597 -170.9264 -179.8815 -9.7543 0.0020 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1407.12114268 Eh
Zero-point correction 0.338075 Eh
Thermal correction to Energy 0.363887 Eh
Thermal correction to Enthalpy 0.364831 Eh
Thermal correction to Gibbs Free Energy 0.277805 Eh
Sum of electronic and zero-point Energies -1406.783068 Eh
Sum of electronic and thermal Energies -1406.757256 Eh
Sum of electronic and thermal Enthalpies -1406.756312 Eh
Sum of electronic and thermal Free Energies -1406.843338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.9459 0.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1965 -170.9895 -179.9032 -9.8744 -0.0020 0.0020

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