GENERAL INFO

Title: Model2_min2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331995
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: -809.309955421 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2241 -22.0790 -1.2063 23.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1751 -31.3306 -83.1520 24.6214 -6.1094 9.0541

JOB |

Energies

Energy Value Units
SCF Done: -809.309955421 Eh
Zero-point correction 0.404882 Eh
Thermal correction to Energy 0.421525 Eh
Thermal correction to Enthalpy 0.422469 Eh
Thermal correction to Gibbs Free Energy 0.360273 Eh
Sum of electronic and zero-point Energies -808.905074 Eh
Sum of electronic and thermal Energies -808.888430 Eh
Sum of electronic and thermal Enthalpies -808.887486 Eh
Sum of electronic and thermal Free Energies -808.949682 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2241 -22.0790 -1.2063 23.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1751 -31.3306 -83.1520 24.6214 -6.1094 9.0541

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