GENERAL INFO

Title: /Radical-Radical_coupling_ CN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95586
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: CN
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 C*V NOp 4

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: -92.9315492377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4852 0.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.7989 -12.7989 -17.6405 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -92.9315492377 Eh
Zero-point correction 0.004895 Eh
Thermal correction to Energy 0.007255 Eh
Thermal correction to Enthalpy 0.008200 Eh
Thermal correction to Gibbs Free Energy -0.014154 Eh
Sum of electronic and zero-point Energies -92.926655 Eh
Sum of electronic and thermal Energies -92.924294 Eh
Sum of electronic and thermal Enthalpies -92.923350 Eh
Sum of electronic and thermal Free Energies -92.945704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4852 0.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.7989 -12.7989 -17.6405 0.0000 0.0000 0.0000

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