GENERAL INFO

Title: Model2_min3_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331994
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C18H24N2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -809.311514501 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3964 -10.9473 1.6510 11.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5756 -52.3330 -83.9603 -5.8930 -6.5002 -10.2179

JOB |

Energies

Energy Value Units
SCF Done: -809.311514501 Eh
Zero-point correction 0.405119 Eh
Thermal correction to Energy 0.421507 Eh
Thermal correction to Enthalpy 0.422451 Eh
Thermal correction to Gibbs Free Energy 0.361780 Eh
Sum of electronic and zero-point Energies -808.906395 Eh
Sum of electronic and thermal Energies -808.890007 Eh
Sum of electronic and thermal Enthalpies -808.889063 Eh
Sum of electronic and thermal Free Energies -808.949734 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3964 -10.9473 1.6510 11.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5756 -52.3330 -83.9603 -5.8930 -6.5002 -10.2179

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