GENERAL INFO

Title: ar2dmnomemln
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93366
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H21N3O
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: -1014.25465508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5763 6.2003 4.2011 7.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5586 -106.8945 -144.3828 -14.3923 -2.4568 -8.5776

JOB |

Energies

Energy Value Units
SCF Done: -1014.25465508 Eh
Zero-point correction 0.370575 Eh
Thermal correction to Energy 0.394076 Eh
Thermal correction to Enthalpy 0.395021 Eh
Thermal correction to Gibbs Free Energy 0.316418 Eh
Sum of electronic and zero-point Energies -1013.884080 Eh
Sum of electronic and thermal Energies -1013.860579 Eh
Sum of electronic and thermal Enthalpies -1013.859634 Eh
Sum of electronic and thermal Free Energies -1013.938237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5763 6.2003 4.2012 7.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5586 -106.8945 -144.3828 -14.3923 -2.4568 -8.5776

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