GENERAL INFO

Title: /Triplets_and_Bond_Dissociation_Energies 30-3diss_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492450
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C25H20NPS
Calculation type: Geometry optimization Minimum
Method(s): uwb97xd nosymm - 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: -1757.67160284 Eh

Spin

S^2

S**2 before annihilation = 2.0248

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4652 1.7362 -5.3701 6.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9423 -172.3930 -172.1280 17.1842 -4.7090 2.2782

JOB |

Energies

Energy Value Units
SCF Done: -1757.67160284 Eh
Zero-point correction 0.380126 Eh
Thermal correction to Energy 0.404888 Eh
Thermal correction to Enthalpy 0.405832 Eh
Thermal correction to Gibbs Free Energy 0.320448 Eh
Sum of electronic and zero-point Energies -1757.291477 Eh
Sum of electronic and thermal Energies -1757.266715 Eh
Sum of electronic and thermal Enthalpies -1757.265771 Eh
Sum of electronic and thermal Free Energies -1757.351155 Eh

Spin

S^2

S**2 before annihilation = 2.0248

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4652 1.7362 -5.3701 6.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9423 -172.3930 -172.1279 17.1842 -4.7090 2.2782

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