GENERAL INFO

Title: /Triplets_and_Bond_Dissociation_Energies 42-3diss_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492456
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C17H20NO2P
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: -1205.33900491 Eh

Spin

S^2

S**2 before annihilation = 2.0204

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5493 0.6555 -0.6860 3.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3155 -133.3921 -117.2665 6.2350 6.4304 -13.6203

JOB |

Energies

Energy Value Units
SCF Done: -1205.33900491 Eh
Zero-point correction 0.335827 Eh
Thermal correction to Energy 0.358343 Eh
Thermal correction to Enthalpy 0.359287 Eh
Thermal correction to Gibbs Free Energy 0.277732 Eh
Sum of electronic and zero-point Energies -1205.003178 Eh
Sum of electronic and thermal Energies -1204.980662 Eh
Sum of electronic and thermal Enthalpies -1204.979718 Eh
Sum of electronic and thermal Free Energies -1205.061273 Eh

Spin

S^2

S**2 before annihilation = 2.0204

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5493 0.6555 -0.6860 3.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3155 -133.3921 -117.2665 6.2350 6.4304 -13.6204

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