GENERAL INFO

Title: /29•+-38_complex/optimisation-frequencies 1a+dotsalt_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486102
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: -2314.51170695 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8953 -1.8900 -4.7511 5.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7013 -200.5472 -201.2723 0.1317 2.8167 17.3160

JOB |

Energies

Energy Value Units
SCF Done: -2314.51170695 Eh
Zero-point correction 0.587099 Eh
Thermal correction to Energy 0.623673 Eh
Thermal correction to Enthalpy 0.624617 Eh
Thermal correction to Gibbs Free Energy 0.512632 Eh
Sum of electronic and zero-point Energies -2313.924608 Eh
Sum of electronic and thermal Energies -2313.888034 Eh
Sum of electronic and thermal Enthalpies -2313.887090 Eh
Sum of electronic and thermal Free Energies -2313.999075 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8953 -1.8900 -4.7511 5.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7013 -200.5472 -201.2723 0.1317 2.8168 17.3160

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