GENERAL INFO

Title: /Radical-Radical_coupling_ TS_CN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95588
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C17H15N2
Calculation type: Geometry optimization TS
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: -766.452077722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3783 -5.0444 4.2774 18.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7232 -145.5425 -112.0115 -3.8413 -16.9577 10.6661

JOB |

Energies

Energy Value Units
SCF Done: -766.452077722 Eh
Zero-point correction 0.271942 Eh
Thermal correction to Energy 0.289002 Eh
Thermal correction to Enthalpy 0.289946 Eh
Thermal correction to Gibbs Free Energy 0.224005 Eh
Sum of electronic and zero-point Energies -766.180135 Eh
Sum of electronic and thermal Energies -766.163076 Eh
Sum of electronic and thermal Enthalpies -766.162132 Eh
Sum of electronic and thermal Free Energies -766.228073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3783 -5.0444 4.2774 18.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7232 -145.5424 -112.0115 -3.8414 -16.9577 10.6661

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