GENERAL INFO

Title: /Triplets_and_Bond_Dissociation_Energies 42-3_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492455
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: -1205.36572138 Eh

Spin

S^2

S**2 before annihilation = 2.0428

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1906 0.7385 -0.2323 2.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3212 -126.0997 -119.3199 9.7564 5.1305 -4.3561

JOB |

Energies

Energy Value Units
SCF Done: -1205.36572138 Eh
Zero-point correction 0.337327 Eh
Thermal correction to Energy 0.358301 Eh
Thermal correction to Enthalpy 0.359245 Eh
Thermal correction to Gibbs Free Energy 0.283707 Eh
Sum of electronic and zero-point Energies -1205.028395 Eh
Sum of electronic and thermal Energies -1205.007420 Eh
Sum of electronic and thermal Enthalpies -1205.006476 Eh
Sum of electronic and thermal Free Energies -1205.082015 Eh

Spin

S^2

S**2 before annihilation = 2.0428

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1906 0.7384 -0.2323 2.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3212 -126.0997 -119.3199 9.7564 5.1305 -4.3561

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