GENERAL INFO

Title: flno2obn_meoh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93236
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C29H26N2O6
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: -1681.49407917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2551 7.8026 1.3721 8.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4080 -230.7938 -244.7155 -14.3027 -16.8613 12.6759

JOB |

Energies

Energy Value Units
SCF Done: -1681.49407917 Eh
Zero-point correction 0.497553 Eh
Thermal correction to Energy 0.531794 Eh
Thermal correction to Enthalpy 0.532738 Eh
Thermal correction to Gibbs Free Energy 0.425342 Eh
Sum of electronic and zero-point Energies -1680.996527 Eh
Sum of electronic and thermal Energies -1680.962285 Eh
Sum of electronic and thermal Enthalpies -1680.961341 Eh
Sum of electronic and thermal Free Energies -1681.068737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2551 7.8026 1.3721 8.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4079 -230.7934 -244.7158 -14.3026 -16.8614 12.6759

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