GENERAL INFO

Title: 000296737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N2O4
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: -1256.61986668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7478 -1.2872 -1.6932 9.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4427 -162.3966 -159.0453 -17.0655 7.0560 9.9667

JOB |

Energies

Energy Value Units
SCF Done: -1256.61984071 Eh
Zero-point correction 0.326744 Eh
Thermal correction to Energy 0.350204 Eh
Thermal correction to Enthalpy 0.351148 Eh
Thermal correction to Gibbs Free Energy 0.269705 Eh
Sum of electronic and zero-point Energies -1256.293096 Eh
Sum of electronic and thermal Energies -1256.269637 Eh
Sum of electronic and thermal Enthalpies -1256.268693 Eh
Sum of electronic and thermal Free Energies -1256.350136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2536 2.2445 -2.8080 9.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4774 -162.2802 -151.4517 -15.4678 -1.3812 -5.8670

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