GENERAL INFO

Title: ar3m2cnoac_MeProp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93290
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C32H35N3O4
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: -1705.67679336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1131 3.6043 3.9561 6.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7830 -237.0996 -229.2938 -2.7627 1.7579 -6.7166

JOB |

Energies

Energy Value Units
SCF Done: -1705.67679336 Eh
Zero-point correction 0.620762 Eh
Thermal correction to Energy 0.656314 Eh
Thermal correction to Enthalpy 0.657259 Eh
Thermal correction to Gibbs Free Energy 0.549292 Eh
Sum of electronic and zero-point Energies -1705.056032 Eh
Sum of electronic and thermal Energies -1705.020479 Eh
Sum of electronic and thermal Enthalpies -1705.019535 Eh
Sum of electronic and thermal Free Energies -1705.127501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1131 3.6043 3.9561 6.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7831 -237.0997 -229.2939 -2.7627 1.7579 -6.7166

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