GENERAL INFO

Title: BIH_cat-rad
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1694
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C15H16N2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -690.653182595 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0399 2.5306 1.4657 6.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3444 -63.4764 -87.5873 -2.4777 -4.6360 -3.2520

JOB |

Energies

Energy Value Units
SCF Done: -690.653182595 Eh
Zero-point correction 0.279162 Eh
Thermal correction to Energy 0.294079 Eh
Thermal correction to Enthalpy 0.295023 Eh
Thermal correction to Gibbs Free Energy 0.235320 Eh
Sum of electronic and zero-point Energies -690.374021 Eh
Sum of electronic and thermal Energies -690.359103 Eh
Sum of electronic and thermal Enthalpies -690.358159 Eh
Sum of electronic and thermal Free Energies -690.417862 Eh

Spin

S^2

S**2 before annihilation = 0.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0399 2.5306 1.4657 6.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3444 -63.4763 -87.5873 -2.4777 -4.6360 -3.2521

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