GENERAL INFO

Title: 000283342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16N2O4
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: -1332.92729354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 -5.1510 0.0006 5.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1259 -144.0886 -185.3075 0.0094 -0.0014 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1332.92729355 Eh
Zero-point correction 0.342545 Eh
Thermal correction to Energy 0.366467 Eh
Thermal correction to Enthalpy 0.367411 Eh
Thermal correction to Gibbs Free Energy 0.282692 Eh
Sum of electronic and zero-point Energies -1332.584748 Eh
Sum of electronic and thermal Energies -1332.560826 Eh
Sum of electronic and thermal Enthalpies -1332.559882 Eh
Sum of electronic and thermal Free Energies -1332.644601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 5.1510 -0.0006 5.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1259 -143.7686 -185.3075 -0.0011 0.0014 -0.0050

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