GENERAL INFO

Title: /Int-3/optimisation-frequencies_conformational_exploration int3180_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486112
Program: Gaussian 16 ES64L-G16RevC.02
Author: Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco
Formula: C22H19NO2P
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: 0 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: -1395.11983294 Eh

Spin

S^2

S**2 before annihilation = 0.7652

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1841 2.6478 -2.6279 5.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6510 -115.3355 -162.1191 -3.5941 1.4198 1.2929

JOB |

Energies

Energy Value Units
SCF Done: -1395.11983294 Eh
Zero-point correction 0.358634 Eh
Thermal correction to Energy 0.380883 Eh
Thermal correction to Enthalpy 0.381827 Eh
Thermal correction to Gibbs Free Energy 0.302842 Eh
Sum of electronic and zero-point Energies -1394.761199 Eh
Sum of electronic and thermal Energies -1394.738950 Eh
Sum of electronic and thermal Enthalpies -1394.738006 Eh
Sum of electronic and thermal Free Energies -1394.816991 Eh

Spin

S^2

S**2 before annihilation = 0.7652

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1841 2.6478 -2.6279 5.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6510 -115.3355 -162.1191 -3.5941 1.4198 1.2929

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