GENERAL INFO

Title: ar3m2cnoac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93292
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C32H35N3O4
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: -1705.68066150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2888 3.9253 4.1100 6.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8641 -236.6605 -229.0782 -3.3689 2.1942 -7.4157

JOB |

Energies

Energy Value Units
SCF Done: -1705.68066150 Eh
Zero-point correction 0.620672 Eh
Thermal correction to Energy 0.656263 Eh
Thermal correction to Enthalpy 0.657207 Eh
Thermal correction to Gibbs Free Energy 0.548853 Eh
Sum of electronic and zero-point Energies -1705.059990 Eh
Sum of electronic and thermal Energies -1705.024399 Eh
Sum of electronic and thermal Enthalpies -1705.023454 Eh
Sum of electronic and thermal Free Energies -1705.131808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2887 3.9253 4.1100 6.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8640 -236.6604 -229.0781 -3.3689 2.1942 -7.4157

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