GENERAL INFO

Title: ar3m2_cat_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93295
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: 1 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: -1345.48558493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6458 -0.0118 0.6210 0.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5357 -107.8536 -131.2538 1.3794 1.2048 0.5743

JOB |

Energies

Energy Value Units
SCF Done: -1345.48558493 Eh
Zero-point correction 0.541594 Eh
Thermal correction to Energy 0.569313 Eh
Thermal correction to Enthalpy 0.570257 Eh
Thermal correction to Gibbs Free Energy 0.480154 Eh
Sum of electronic and zero-point Energies -1344.943991 Eh
Sum of electronic and thermal Energies -1344.916272 Eh
Sum of electronic and thermal Enthalpies -1344.915328 Eh
Sum of electronic and thermal Free Energies -1345.005431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6458 -0.0118 0.6210 0.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5357 -107.8537 -131.2538 1.3794 1.2048 0.5743

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