GENERAL INFO

Title: flcnoac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93247
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H19NO2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - 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: -1131.26389705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5453 5.2990 0.7647 6.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7378 -134.6529 -142.2477 16.4052 -2.3222 11.5719

JOB |

Energies

Energy Value Units
SCF Done: -1131.26389705 Eh
Zero-point correction 0.367141 Eh
Thermal correction to Energy 0.390407 Eh
Thermal correction to Enthalpy 0.391352 Eh
Thermal correction to Gibbs Free Energy 0.312551 Eh
Sum of electronic and zero-point Energies -1130.896756 Eh
Sum of electronic and thermal Energies -1130.873490 Eh
Sum of electronic and thermal Enthalpies -1130.872545 Eh
Sum of electronic and thermal Free Energies -1130.951346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5453 5.2990 0.7647 6.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7378 -134.6529 -142.2476 16.4052 -2.3222 11.5719

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