GENERAL INFO

Title: 000282380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18N2O3
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: -1258.82059608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6495 -5.4424 -2.0278 6.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0819 -156.6760 -162.2835 20.6862 14.9097 -7.5363

JOB |

Energies

Energy Value Units
SCF Done: -1258.82059204 Eh
Zero-point correction 0.360198 Eh
Thermal correction to Energy 0.382972 Eh
Thermal correction to Enthalpy 0.383916 Eh
Thermal correction to Gibbs Free Energy 0.305596 Eh
Sum of electronic and zero-point Energies -1258.460394 Eh
Sum of electronic and thermal Energies -1258.437620 Eh
Sum of electronic and thermal Enthalpies -1258.436676 Eh
Sum of electronic and thermal Free Energies -1258.514996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6335 5.4458 -2.0476 6.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5460 -156.8436 -162.2199 20.4095 -14.7565 7.4568

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