GENERAL INFO

Title: /29•+/optimisation-frequencies 1a_radical_cation_optimization_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486101
Program: Gaussian 16 EM64L-G16RevB.01
Author: Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco
Formula: C25H20NP
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1359.46597265 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2354 -1.4510 -0.4778 1.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9760 -118.5608 -143.7100 4.0043 -1.2989 -1.0670

JOB |

Energies

Energy Value Units
SCF Done: -1359.46597265 Eh
Zero-point correction 0.381124 Eh
Thermal correction to Energy 0.403356 Eh
Thermal correction to Enthalpy 0.404300 Eh
Thermal correction to Gibbs Free Energy 0.325743 Eh
Sum of electronic and zero-point Energies -1359.084848 Eh
Sum of electronic and thermal Energies -1359.062617 Eh
Sum of electronic and thermal Enthalpies -1359.061673 Eh
Sum of electronic and thermal Free Energies -1359.140230 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2354 -1.4510 -0.4778 1.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9760 -118.5608 -143.7100 4.0043 -1.2989 -1.0670

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