GENERAL INFO

Title: /TS2/IRC_to_Int-1 backtorev_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486125
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: -2314.50309980 Eh

Spin

S^2

S**2 before annihilation = 0.7557

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3745 -1.9765 -4.4953 7.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4052 -209.5566 -202.1879 -1.4908 8.8245 1.7276

JOB |

Energies

Energy Value Units
SCF Done: -2314.50309980 Eh
Zero-point correction 0.588444 Eh
Thermal correction to Energy 0.624255 Eh
Thermal correction to Enthalpy 0.625200 Eh
Thermal correction to Gibbs Free Energy 0.517513 Eh
Sum of electronic and zero-point Energies -2313.914655 Eh
Sum of electronic and thermal Energies -2313.878844 Eh
Sum of electronic and thermal Enthalpies -2313.877900 Eh
Sum of electronic and thermal Free Energies -2313.985587 Eh

Spin

S^2

S**2 before annihilation = 0.7557

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3745 -1.9765 -4.4953 7.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4052 -209.5566 -202.1878 -1.4908 8.8245 1.7276

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