GENERAL INFO

Title: /Radical-Radical_coupling_ reac_CN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95585
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C17H15N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Generic
Eps= 43.310000
Eps(inf)= 1.880000

JOB |

Energies

Energy Value Units
SCF Done: -766.466823842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9971 -0.3257 3.2796 18.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9555 -147.1652 -112.9671 -20.2657 -11.5852 10.1357

JOB |

Energies

Energy Value Units
SCF Done: -766.466823842 Eh
Zero-point correction 0.273427 Eh
Thermal correction to Energy 0.290431 Eh
Thermal correction to Enthalpy 0.291375 Eh
Thermal correction to Gibbs Free Energy 0.225329 Eh
Sum of electronic and zero-point Energies -766.193397 Eh
Sum of electronic and thermal Energies -766.176393 Eh
Sum of electronic and thermal Enthalpies -766.175449 Eh
Sum of electronic and thermal Free Energies -766.241495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9971 -0.3257 3.2796 18.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9555 -147.1652 -112.9671 -20.2657 -11.5852 10.1358

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