GENERAL INFO

Title: Model2_min6_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331991
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: -809.308775476 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2016 -26.3539 -0.1891 27.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6373 -5.8738 -88.7376 19.9944 -7.0249 5.3492

JOB |

Energies

Energy Value Units
SCF Done: -809.308775476 Eh
Zero-point correction 0.404785 Eh
Thermal correction to Energy 0.421473 Eh
Thermal correction to Enthalpy 0.422418 Eh
Thermal correction to Gibbs Free Energy 0.360667 Eh
Sum of electronic and zero-point Energies -808.903990 Eh
Sum of electronic and thermal Energies -808.887302 Eh
Sum of electronic and thermal Enthalpies -808.886358 Eh
Sum of electronic and thermal Free Energies -808.948109 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2016 -26.3539 -0.1891 27.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6373 -5.8738 -88.7376 19.9944 -7.0249 5.3492

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