GENERAL INFO

Title: /Triplets_and_Bond_Dissociation_Energies 29-3_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492446
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
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: 0 3

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: -1359.59819371 Eh

Spin

S^2

S**2 before annihilation = 2.0444

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3503 -1.0697 -2.5623 4.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6566 -153.3626 -154.5194 10.9792 0.9703 -1.0400

JOB |

Energies

Energy Value Units
SCF Done: -1359.59819371 Eh
Zero-point correction 0.378434 Eh
Thermal correction to Energy 0.400862 Eh
Thermal correction to Enthalpy 0.401807 Eh
Thermal correction to Gibbs Free Energy 0.321755 Eh
Sum of electronic and zero-point Energies -1359.219760 Eh
Sum of electronic and thermal Energies -1359.197331 Eh
Sum of electronic and thermal Enthalpies -1359.196387 Eh
Sum of electronic and thermal Free Energies -1359.276439 Eh

Spin

S^2

S**2 before annihilation = 2.0444

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3503 -1.0697 -2.5623 4.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6566 -153.3626 -154.5194 10.9792 0.9703 -1.0400

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