GENERAL INFO

Title: /Int-2/optimisation-frequencies diP_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486107
Program: Gaussian 16 ES64L-G16RevC.02
Author: Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco
Formula: C24H20O2P2
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: 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: -1758.28761694 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8275 -5.7769 -0.8632 8.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3464 -154.6246 -118.2551 2.3539 -11.8610 16.3094

JOB |

Energies

Energy Value Units
SCF Done: -1758.28761694 Eh
Zero-point correction 0.380166 Eh
Thermal correction to Energy 0.404314 Eh
Thermal correction to Enthalpy 0.405258 Eh
Thermal correction to Gibbs Free Energy 0.322409 Eh
Sum of electronic and zero-point Energies -1757.907451 Eh
Sum of electronic and thermal Energies -1757.883303 Eh
Sum of electronic and thermal Enthalpies -1757.882359 Eh
Sum of electronic and thermal Free Energies -1757.965208 Eh

Spin

S^2

S**2 before annihilation = 0.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8275 -5.7769 -0.8632 8.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3464 -154.6246 -118.2551 2.3539 -11.8610 16.3094

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