GENERAL INFO

Title: flno2obn_meoh_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93235
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C29H26N2O6
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: -1681.49050156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2250 7.6243 1.1210 8.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4358 -229.9333 -243.4181 -13.8542 -16.6167 11.8404

JOB |

Energies

Energy Value Units
SCF Done: -1681.49050156 Eh
Zero-point correction 0.497688 Eh
Thermal correction to Energy 0.531918 Eh
Thermal correction to Enthalpy 0.532863 Eh
Thermal correction to Gibbs Free Energy 0.425501 Eh
Sum of electronic and zero-point Energies -1680.992813 Eh
Sum of electronic and thermal Energies -1680.958583 Eh
Sum of electronic and thermal Enthalpies -1680.957639 Eh
Sum of electronic and thermal Free Energies -1681.065001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2250 7.6243 1.1210 8.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4357 -229.9333 -243.4180 -13.8542 -16.6167 11.8404

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