GENERAL INFO

Title: ar2dmnomeobn_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93362
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H27NO2
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 MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -1136.04699029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0744 -1.5277 3.5733 4.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1195 -138.3931 -155.9574 -0.1738 1.9540 -7.0857

JOB |

Energies

Energy Value Units
SCF Done: -1136.04699029 Eh
Zero-point correction 0.459153 Eh
Thermal correction to Energy 0.484972 Eh
Thermal correction to Enthalpy 0.485916 Eh
Thermal correction to Gibbs Free Energy 0.399420 Eh
Sum of electronic and zero-point Energies -1135.587837 Eh
Sum of electronic and thermal Energies -1135.562018 Eh
Sum of electronic and thermal Enthalpies -1135.561074 Eh
Sum of electronic and thermal Free Energies -1135.647570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0744 -1.5277 3.5733 4.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1196 -138.3931 -155.9574 -0.1739 1.9540 -7.0857

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