GENERAL INFO

Title: /TS2/displ_vibration_toInt-2-19_complex backtofwd05_wB97XD_def2svp_SMD-DCM_ener_optmax10_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486122
Program: Gaussian 16 ES64L-G16RevC.02
Author: Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco
Formula: C37H31NO2P2
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: -2314.49375438 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3313 -5.3691 -1.3536 6.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3968 -218.6680 -182.5510 8.9194 -1.9772 -14.5710

JOB |

Energies

Energy Value Units
SCF Done: -2314.49375438 Eh
Zero-point correction 0.588258 Eh
Thermal correction to Energy 0.624599 Eh
Thermal correction to Enthalpy 0.625543 Eh
Thermal correction to Gibbs Free Energy 0.516890 Eh
Sum of electronic and zero-point Energies -2313.905496 Eh
Sum of electronic and thermal Energies -2313.869155 Eh
Sum of electronic and thermal Enthalpies -2313.868211 Eh
Sum of electronic and thermal Free Energies -2313.976864 Eh

Spin

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3313 -5.3691 -1.3536 6.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3968 -218.6679 -182.5510 8.9194 -1.9772 -14.5710

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