GENERAL INFO

Title: ar2dmn2mln
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93381
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H24N4
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: -1033.70366104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3440 4.6140 3.0676 7.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1387 -104.1662 -151.3078 -16.3954 -7.4652 -1.6829

JOB |

Energies

Energy Value Units
SCF Done: -1033.70366104 Eh
Zero-point correction 0.411219 Eh
Thermal correction to Energy 0.436542 Eh
Thermal correction to Enthalpy 0.437486 Eh
Thermal correction to Gibbs Free Energy 0.354695 Eh
Sum of electronic and zero-point Energies -1033.292442 Eh
Sum of electronic and thermal Energies -1033.267119 Eh
Sum of electronic and thermal Enthalpies -1033.266175 Eh
Sum of electronic and thermal Free Energies -1033.348966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3440 4.6140 3.0675 7.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1387 -104.1663 -151.3078 -16.3955 -7.4652 -1.6828

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