GENERAL INFO

Title: flno2obn_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93237
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 MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -1565.74903789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7468 0.3500 -7.1317 8.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9850 -185.2107 -231.3088 15.8747 6.8044 8.0659

JOB |

Energies

Energy Value Units
SCF Done: -1565.74903789 Eh
Zero-point correction 0.443162 Eh
Thermal correction to Energy 0.473146 Eh
Thermal correction to Enthalpy 0.474091 Eh
Thermal correction to Gibbs Free Energy 0.375068 Eh
Sum of electronic and zero-point Energies -1565.305876 Eh
Sum of electronic and thermal Energies -1565.275892 Eh
Sum of electronic and thermal Enthalpies -1565.274947 Eh
Sum of electronic and thermal Free Energies -1565.373970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7468 0.3500 -7.1317 8.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9850 -185.2107 -231.3088 15.8747 6.8044 8.0659

Report data Creative Commons License
This HTML file Creative Commons License