GENERAL INFO

Title: /Triplets_and_Bond_Dissociation_Energies 31-3diss_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492453
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C25H20NOP
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: -1434.73194676 Eh

Spin

S^2

S**2 before annihilation = 2.0244

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2078 2.6109 -1.5817 3.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7165 -138.8956 -179.1712 -0.2159 -5.7256 6.8129

JOB |

Energies

Energy Value Units
SCF Done: -1434.73194676 Eh
Zero-point correction 0.381756 Eh
Thermal correction to Energy 0.406079 Eh
Thermal correction to Enthalpy 0.407023 Eh
Thermal correction to Gibbs Free Energy 0.323382 Eh
Sum of electronic and zero-point Energies -1434.350190 Eh
Sum of electronic and thermal Energies -1434.325868 Eh
Sum of electronic and thermal Enthalpies -1434.324924 Eh
Sum of electronic and thermal Free Energies -1434.408564 Eh

Spin

S^2

S**2 before annihilation = 2.0244

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2078 2.6109 -1.5817 3.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7165 -138.8956 -179.1712 -0.2159 -5.7256 6.8129

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