GENERAL INFO

Title: ar3m2_cat_MeProp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93294
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 MethylPropanoate
Eps= 6.077700
Eps(inf)= 1.897506

JOB |

Energies

Energy Value Units
SCF Done: -1345.48649531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6494 -0.0090 0.6111 0.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5257 -108.1181 -131.3831 1.3722 1.2202 0.5772

JOB |

Energies

Energy Value Units
SCF Done: -1345.48649531 Eh
Zero-point correction 0.541576 Eh
Thermal correction to Energy 0.569299 Eh
Thermal correction to Enthalpy 0.570243 Eh
Thermal correction to Gibbs Free Energy 0.480109 Eh
Sum of electronic and zero-point Energies -1344.944919 Eh
Sum of electronic and thermal Energies -1344.917196 Eh
Sum of electronic and thermal Enthalpies -1344.916252 Eh
Sum of electronic and thermal Free Energies -1345.006386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6494 -0.0090 0.6111 0.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5257 -108.1182 -131.3831 1.3722 1.2202 0.5772

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