GENERAL INFO

Title: BI_rad
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1693
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C15H15N2
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: 0 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: -690.181785417 Eh

Spin

S^2

S**2 before annihilation = 0.7663

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0729 1.6760 -0.1286 1.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5673 -104.8392 -103.4248 -0.9439 0.8365 0.4059

JOB |

Energies

Energy Value Units
SCF Done: -690.181785417 Eh
Zero-point correction 0.265649 Eh
Thermal correction to Energy 0.280117 Eh
Thermal correction to Enthalpy 0.281061 Eh
Thermal correction to Gibbs Free Energy 0.223910 Eh
Sum of electronic and zero-point Energies -689.916136 Eh
Sum of electronic and thermal Energies -689.901668 Eh
Sum of electronic and thermal Enthalpies -689.900724 Eh
Sum of electronic and thermal Free Energies -689.957876 Eh

Spin

S^2

S**2 before annihilation = 0.7663

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0729 1.6760 -0.1286 1.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5673 -104.8392 -103.4248 -0.9439 0.8365 0.4059

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