GENERAL INFO

Title: 000290346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16N2O2
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: -1182.60189282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3763 -1.5523 -1.5799 3.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7335 -145.6275 -162.2439 4.7988 -1.9118 7.8262

JOB |

Energies

Energy Value Units
SCF Done: -1182.60190936 Eh
Zero-point correction 0.332396 Eh
Thermal correction to Energy 0.354610 Eh
Thermal correction to Enthalpy 0.355554 Eh
Thermal correction to Gibbs Free Energy 0.279217 Eh
Sum of electronic and zero-point Energies -1182.269513 Eh
Sum of electronic and thermal Energies -1182.247300 Eh
Sum of electronic and thermal Enthalpies -1182.246355 Eh
Sum of electronic and thermal Free Energies -1182.322693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3651 1.5377 -1.6102 3.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7154 -145.3090 -162.4080 5.1798 2.9580 -7.3312

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