GENERAL INFO

Title: 000287889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18N4O4
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: -1443.49833146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -2.5028 -0.0068 2.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9574 -181.2848 -182.8621 0.1792 -19.5257 -0.0403

JOB |

Energies

Energy Value Units
SCF Done: -1443.49830155 Eh
Zero-point correction 0.376532 Eh
Thermal correction to Energy 0.402635 Eh
Thermal correction to Enthalpy 0.403579 Eh
Thermal correction to Gibbs Free Energy 0.317129 Eh
Sum of electronic and zero-point Energies -1443.121770 Eh
Sum of electronic and thermal Energies -1443.095666 Eh
Sum of electronic and thermal Enthalpies -1443.094722 Eh
Sum of electronic and thermal Free Energies -1443.181173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -2.5024 0.0028 2.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2714 -181.2349 -178.5523 -0.0252 -24.1276 0.0074

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