GENERAL INFO

Title: ar2dmnome_cat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93369
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H18NO
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: 1 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: -750.374299227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6712 4.8899 0.8781 5.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4049 11.3892 -84.9965 3.9695 -1.0599 -11.3150

JOB |

Energies

Energy Value Units
SCF Done: -750.374299227 Eh
Zero-point correction 0.307255 Eh
Thermal correction to Energy 0.324117 Eh
Thermal correction to Enthalpy 0.325061 Eh
Thermal correction to Gibbs Free Energy 0.261470 Eh
Sum of electronic and zero-point Energies -750.067044 Eh
Sum of electronic and thermal Energies -750.050183 Eh
Sum of electronic and thermal Enthalpies -750.049239 Eh
Sum of electronic and thermal Free Energies -750.112829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6712 4.8899 0.8781 5.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4049 11.3892 -84.9965 3.9695 -1.0599 -11.3150

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