GENERAL INFO

Title: ar3m2_rad_MeProp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93275
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C28H31N2O2
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 2

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: -1345.62238829 Eh

Spin

S^2

S**2 before annihilation = 0.7764

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2269 -0.0737 -0.3282 0.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4872 -188.4908 -172.3481 0.5745 -0.5030 -3.0865

JOB |

Energies

Energy Value Units
SCF Done: -1345.62238829 Eh
Zero-point correction 0.538378 Eh
Thermal correction to Energy 0.566061 Eh
Thermal correction to Enthalpy 0.567005 Eh
Thermal correction to Gibbs Free Energy 0.476541 Eh
Sum of electronic and zero-point Energies -1345.084011 Eh
Sum of electronic and thermal Energies -1345.056327 Eh
Sum of electronic and thermal Enthalpies -1345.055383 Eh
Sum of electronic and thermal Free Energies -1345.145848 Eh

Spin

S^2

S**2 before annihilation = 0.7764

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2269 -0.0737 -0.3283 0.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4872 -188.4906 -172.3480 0.5745 -0.5030 -3.0865

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