GENERAL INFO

Title: ar3m2obn_MeProp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93279
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C36H40N2O3
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 MethylPropanoate
Eps= 6.077700
Eps(inf)= 1.897506

JOB |

Energies

Energy Value Units
SCF Done: -1731.15593330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5143 0.0697 0.6112 0.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4511 -225.5765 -229.4060 3.3739 4.2712 8.1518

JOB |

Energies

Energy Value Units
SCF Done: -1731.15593330 Eh
Zero-point correction 0.692470 Eh
Thermal correction to Energy 0.729181 Eh
Thermal correction to Enthalpy 0.730126 Eh
Thermal correction to Gibbs Free Energy 0.617603 Eh
Sum of electronic and zero-point Energies -1730.463463 Eh
Sum of electronic and thermal Energies -1730.426752 Eh
Sum of electronic and thermal Enthalpies -1730.425808 Eh
Sum of electronic and thermal Free Energies -1730.538330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5143 0.0697 0.6112 0.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4509 -225.5765 -229.4058 3.3740 4.2712 8.1518

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