GENERAL INFO

Title: /Int-2-19_complex/optimisation-frequencies_generation_from_Int-1 int2-19cplx_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486109
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: -2314.49372937 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7639 -5.3777 -1.7125 6.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8686 -218.4652 -182.5582 10.1386 -1.7648 -14.8619

JOB |

Energies

Energy Value Units
SCF Done: -2314.49372937 Eh
Zero-point correction 0.587924 Eh
Thermal correction to Energy 0.624386 Eh
Thermal correction to Enthalpy 0.625330 Eh
Thermal correction to Gibbs Free Energy 0.515987 Eh
Sum of electronic and zero-point Energies -2313.905805 Eh
Sum of electronic and thermal Energies -2313.869343 Eh
Sum of electronic and thermal Enthalpies -2313.868399 Eh
Sum of electronic and thermal Free Energies -2313.977742 Eh

Spin

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7639 -5.3777 -1.7125 6.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8685 -218.4652 -182.5582 10.1386 -1.7648 -14.8619

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