GENERAL INFO

Title: ar3m2_cat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93296
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C28H31N2O2
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: 1 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: -1345.49407605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6942 0.0373 0.5076 0.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4523 -110.4484 -132.5281 1.2214 1.4548 0.5849

JOB |

Energies

Energy Value Units
SCF Done: -1345.49407605 Eh
Zero-point correction 0.541341 Eh
Thermal correction to Energy 0.569136 Eh
Thermal correction to Enthalpy 0.570080 Eh
Thermal correction to Gibbs Free Energy 0.479155 Eh
Sum of electronic and zero-point Energies -1344.952735 Eh
Sum of electronic and thermal Energies -1344.924940 Eh
Sum of electronic and thermal Enthalpies -1344.923996 Eh
Sum of electronic and thermal Free Energies -1345.014921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6942 0.0373 0.5076 0.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4523 -110.4485 -132.5281 1.2214 1.4548 0.5850

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