GENERAL INFO

Title: ar2dmn2mln_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93380
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H24N4
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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 MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -1033.70030856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2398 4.3862 2.8511 7.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6143 -105.9773 -151.6017 -15.4935 -7.0433 -1.5654

JOB |

Energies

Energy Value Units
SCF Done: -1033.70030856 Eh
Zero-point correction 0.411306 Eh
Thermal correction to Energy 0.436620 Eh
Thermal correction to Enthalpy 0.437564 Eh
Thermal correction to Gibbs Free Energy 0.354786 Eh
Sum of electronic and zero-point Energies -1033.289003 Eh
Sum of electronic and thermal Energies -1033.263689 Eh
Sum of electronic and thermal Enthalpies -1033.262745 Eh
Sum of electronic and thermal Free Energies -1033.345522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2398 4.3862 2.8511 7.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6142 -105.9771 -151.6017 -15.4934 -7.0433 -1.5655

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