GENERAL INFO

Title: /Radical-Radical_coupling_ INT_CN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95587
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C16H15N
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: 0 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: -673.548777764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1108 2.0937 -0.3417 6.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2686 -90.8686 -96.6049 -14.5551 1.1764 -2.1441

JOB |

Energies

Energy Value Units
SCF Done: -673.548777764 Eh
Zero-point correction 0.266860 Eh
Thermal correction to Energy 0.281549 Eh
Thermal correction to Enthalpy 0.282494 Eh
Thermal correction to Gibbs Free Energy 0.221693 Eh
Sum of electronic and zero-point Energies -673.281917 Eh
Sum of electronic and thermal Energies -673.267228 Eh
Sum of electronic and thermal Enthalpies -673.266284 Eh
Sum of electronic and thermal Free Energies -673.327085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1108 2.0937 -0.3417 6.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2686 -90.8686 -96.6049 -14.5551 1.1764 -2.1441

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