GENERAL INFO

Title: /Int-1/beta-dissociation-tests point_4_free_energy
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486134
Program: Gaussian 16 ES64L-G16RevC.02
Author: Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco
Formula: C37H31NO2P2
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -2314.48014965 Eh
Zero-point correction 0.587069 Eh
Thermal correction to Energy 0.622692 Eh
Thermal correction to Enthalpy 0.623637 Eh
Thermal correction to Gibbs Free Energy 0.516906 Eh
Sum of electronic and zero-point Energies -2313.893080 Eh
Sum of electronic and thermal Energies -2313.857457 Eh
Sum of electronic and thermal Enthalpies -2313.856513 Eh
Sum of electronic and thermal Free Energies -2313.963244 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5876 -0.0474 -1.4631 5.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6095 -218.2680 -191.9244 -0.6600 8.9949 0.7005

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