GENERAL INFO

Title: ar3no2obn_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93266
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C28H24N2O5
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: -1566.94167074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7329 2.6825 -4.7642 5.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8575 -215.3969 -199.0938 39.9789 6.3867 10.9571

JOB |

Energies

Energy Value Units
SCF Done: -1566.94167074 Eh
Zero-point correction 0.465926 Eh
Thermal correction to Energy 0.496556 Eh
Thermal correction to Enthalpy 0.497500 Eh
Thermal correction to Gibbs Free Energy 0.398782 Eh
Sum of electronic and zero-point Energies -1566.475745 Eh
Sum of electronic and thermal Energies -1566.445115 Eh
Sum of electronic and thermal Enthalpies -1566.444171 Eh
Sum of electronic and thermal Free Energies -1566.542889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7329 2.6825 -4.7642 5.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8575 -215.3969 -199.0939 39.9789 6.3867 10.9570

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