GENERAL INFO

Title: bi_rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/121343
Program: Gaussian 16 ES64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C15H15N2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -690.211678500 Eh

Spin

S^2

S**2 before annihilation = 0.7655

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1706 1.7085 0.0213 1.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8825 -103.6158 -103.6225 -16.6213 4.4808 -0.3779

JOB |

Energies

Energy Value Units
SCF Done: -690.211678501 Eh
Zero-point correction 0.264247 Eh
Thermal correction to Energy 0.278746 Eh
Thermal correction to Enthalpy 0.279690 Eh
Thermal correction to Gibbs Free Energy 0.222493 Eh
Sum of electronic and zero-point Energies -689.947432 Eh
Sum of electronic and thermal Energies -689.932933 Eh
Sum of electronic and thermal Enthalpies -689.931988 Eh
Sum of electronic and thermal Free Energies -689.989186 Eh

Spin

S^2

S**2 before annihilation = 0.7655

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1706 1.7085 0.0213 1.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8825 -103.6157 -103.6225 -16.6212 4.4808 -0.3779

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