GENERAL INFO

Title: ar3m2obn_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93285
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 MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -1731.15558334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5129 0.0795 0.5987 0.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5575 -225.7151 -229.5030 3.3545 4.2479 8.1095

JOB |

Energies

Energy Value Units
SCF Done: -1731.15558334 Eh
Zero-point correction 0.692474 Eh
Thermal correction to Energy 0.729186 Eh
Thermal correction to Enthalpy 0.730130 Eh
Thermal correction to Gibbs Free Energy 0.617578 Eh
Sum of electronic and zero-point Energies -1730.463110 Eh
Sum of electronic and thermal Energies -1730.426398 Eh
Sum of electronic and thermal Enthalpies -1730.425453 Eh
Sum of electronic and thermal Free Energies -1730.538005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5129 0.0795 0.5987 0.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5573 -225.7151 -229.5029 3.3545 4.2479 8.1095

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