GENERAL INFO

Title: flno2obn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93238
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C28H22N2O5
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: -1565.75236147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8433 0.3811 -7.2907 8.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2050 -184.9030 -232.5511 16.2319 7.0739 8.3999

JOB |

Energies

Energy Value Units
SCF Done: -1565.75236147 Eh
Zero-point correction 0.443088 Eh
Thermal correction to Energy 0.473071 Eh
Thermal correction to Enthalpy 0.474015 Eh
Thermal correction to Gibbs Free Energy 0.375260 Eh
Sum of electronic and zero-point Energies -1565.309274 Eh
Sum of electronic and thermal Energies -1565.279290 Eh
Sum of electronic and thermal Enthalpies -1565.278346 Eh
Sum of electronic and thermal Free Energies -1565.377102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8433 0.3811 -7.2907 8.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2051 -184.9030 -232.5512 16.2319 7.0739 8.3999

Report data Creative Commons License
This HTML file Creative Commons License