GENERAL INFO

Title: ar3no2obn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93267
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C28H24N2O5
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - 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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -1566.94509823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7175 2.7155 -4.7835 5.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.8631 -216.5287 -199.2747 41.3683 6.6934 11.4428

JOB |

Energies

Energy Value Units
SCF Done: -1566.94509823 Eh
Zero-point correction 0.465813 Eh
Thermal correction to Energy 0.496457 Eh
Thermal correction to Enthalpy 0.497401 Eh
Thermal correction to Gibbs Free Energy 0.398585 Eh
Sum of electronic and zero-point Energies -1566.479285 Eh
Sum of electronic and thermal Energies -1566.448641 Eh
Sum of electronic and thermal Enthalpies -1566.447697 Eh
Sum of electronic and thermal Free Energies -1566.546513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7175 2.7155 -4.7835 5.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.8630 -216.5287 -199.2747 41.3683 6.6934 11.4428

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