GENERAL INFO

Title: /Triplets_and_Bond_Dissociation_Energies 30-3_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492449
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C25H20NPS
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: -1757.68505598 Eh

Spin

S^2

S**2 before annihilation = 2.0450

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 1.7055 -5.4559 5.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6547 -163.0092 -172.1649 18.7841 -5.7840 5.4564

JOB |

Energies

Energy Value Units
SCF Done: -1757.68505598 Eh
Zero-point correction 0.380722 Eh
Thermal correction to Energy 0.404479 Eh
Thermal correction to Enthalpy 0.405423 Eh
Thermal correction to Gibbs Free Energy 0.323307 Eh
Sum of electronic and zero-point Energies -1757.304334 Eh
Sum of electronic and thermal Energies -1757.280577 Eh
Sum of electronic and thermal Enthalpies -1757.279633 Eh
Sum of electronic and thermal Free Energies -1757.361749 Eh

Spin

S^2

S**2 before annihilation = 2.0450

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 1.7055 -5.4559 5.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6547 -163.0092 -172.1649 18.7841 -5.7840 5.4564

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