GENERAL INFO

Title: /Triplets_and_Bond_Dissociation_Energies 31_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492454
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 1

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: -1434.84517364 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7035 0.0626 -5.3714 6.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7798 -142.5868 -170.9720 4.6191 -3.0520 -3.5308

JOB |

Energies

Energy Value Units
SCF Done: -1434.84517364 Eh
Zero-point correction 0.385013 Eh
Thermal correction to Energy 0.408108 Eh
Thermal correction to Enthalpy 0.409052 Eh
Thermal correction to Gibbs Free Energy 0.329857 Eh
Sum of electronic and zero-point Energies -1434.460161 Eh
Sum of electronic and thermal Energies -1434.437066 Eh
Sum of electronic and thermal Enthalpies -1434.436122 Eh
Sum of electronic and thermal Free Energies -1434.515317 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7035 0.0626 -5.3714 6.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7798 -142.5867 -170.9720 4.6191 -3.0520 -3.5308

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