GENERAL INFO

Title: ar3m2obn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93286
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C36H40N2O3
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: -1731.15919733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5296 -0.0378 0.7470 0.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.5227 -224.2599 -228.3763 3.5810 4.5583 8.5416

JOB |

Energies

Energy Value Units
SCF Done: -1731.15919733 Eh
Zero-point correction 0.692408 Eh
Thermal correction to Energy 0.729128 Eh
Thermal correction to Enthalpy 0.730072 Eh
Thermal correction to Gibbs Free Energy 0.617632 Eh
Sum of electronic and zero-point Energies -1730.466789 Eh
Sum of electronic and thermal Energies -1730.430069 Eh
Sum of electronic and thermal Enthalpies -1730.429125 Eh
Sum of electronic and thermal Free Energies -1730.541565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5296 -0.0378 0.7471 0.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.5228 -224.2600 -228.3764 3.5810 4.5583 8.5416

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