GENERAL INFO

Title: flno2cnoac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93241
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H17N3O6
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -1540.27897747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2069 -7.5453 9.4162 14.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1747 -200.6256 -224.0768 -16.5398 -3.6090 -1.3590

JOB |

Energies

Energy Value Units
SCF Done: -1540.27897747 Eh
Zero-point correction 0.372006 Eh
Thermal correction to Energy 0.400569 Eh
Thermal correction to Enthalpy 0.401513 Eh
Thermal correction to Gibbs Free Energy 0.309131 Eh
Sum of electronic and zero-point Energies -1539.906971 Eh
Sum of electronic and thermal Energies -1539.878408 Eh
Sum of electronic and thermal Enthalpies -1539.877464 Eh
Sum of electronic and thermal Free Energies -1539.969846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2069 -7.5453 9.4162 14.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1747 -200.6255 -224.0767 -16.5398 -3.6089 -1.3589

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