GENERAL INFO

Title: ar2dmnomeobn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93363
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H27NO2
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: -1136.04957872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2318 -1.5863 3.8644 4.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5073 -136.8507 -155.8127 -0.2755 1.7975 -7.2966

JOB |

Energies

Energy Value Units
SCF Done: -1136.04957872 Eh
Zero-point correction 0.459114 Eh
Thermal correction to Energy 0.484917 Eh
Thermal correction to Enthalpy 0.485861 Eh
Thermal correction to Gibbs Free Energy 0.399603 Eh
Sum of electronic and zero-point Energies -1135.590465 Eh
Sum of electronic and thermal Energies -1135.564662 Eh
Sum of electronic and thermal Enthalpies -1135.563718 Eh
Sum of electronic and thermal Free Energies -1135.649976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2318 -1.5863 3.8644 4.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5073 -136.8507 -155.8127 -0.2755 1.7975 -7.2966

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