GENERAL INFO

Title: /Int-2-water_complex/optimisation-frequencies diP-wat_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486111
Program: Gaussian 16 ES64L-G16RevC.02
Author: Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco
Formula: C24H22O3P2
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: 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: -1834.64575288 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0681 -7.4061 -3.9148 10.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0126 -168.1274 -130.2292 16.7588 -3.3706 -8.6828

JOB |

Energies

Energy Value Units
SCF Done: -1834.64575288 Eh
Zero-point correction 0.404855 Eh
Thermal correction to Energy 0.432208 Eh
Thermal correction to Enthalpy 0.433153 Eh
Thermal correction to Gibbs Free Energy 0.341580 Eh
Sum of electronic and zero-point Energies -1834.240898 Eh
Sum of electronic and thermal Energies -1834.213544 Eh
Sum of electronic and thermal Enthalpies -1834.212600 Eh
Sum of electronic and thermal Free Energies -1834.304173 Eh

Spin

S^2

S**2 before annihilation = 0.7618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0681 -7.4061 -3.9148 10.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0126 -168.1274 -130.2292 16.7588 -3.3706 -8.6828

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