GENERAL INFO

Title: ar3m2_rad_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93276
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 MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -1345.62211829 Eh

Spin

S^2

S**2 before annihilation = 0.7764

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2263 -0.0718 -0.3192 0.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5066 -188.6213 -172.4647 0.5636 -0.4937 -3.0832

JOB |

Energies

Energy Value Units
SCF Done: -1345.62211829 Eh
Zero-point correction 0.538386 Eh
Thermal correction to Energy 0.566067 Eh
Thermal correction to Enthalpy 0.567011 Eh
Thermal correction to Gibbs Free Energy 0.476564 Eh
Sum of electronic and zero-point Energies -1345.083732 Eh
Sum of electronic and thermal Energies -1345.056052 Eh
Sum of electronic and thermal Enthalpies -1345.055107 Eh
Sum of electronic and thermal Free Energies -1345.145554 Eh

Spin

S^2

S**2 before annihilation = 0.7764

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2263 -0.0718 -0.3192 0.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5066 -188.6211 -172.4646 0.5636 -0.4937 -3.0832

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