GENERAL INFO

Title: /Int-4/optimisation-frequencies_conformational_exploration int4_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486116
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: -1 1

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: -1395.24312969 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1154 -13.2567 5.1305 17.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7045 -186.9731 -149.4621 -33.6504 9.3186 12.7269

JOB |

Energies

Energy Value Units
SCF Done: -1395.24312969 Eh
Zero-point correction 0.358060 Eh
Thermal correction to Energy 0.380234 Eh
Thermal correction to Enthalpy 0.381178 Eh
Thermal correction to Gibbs Free Energy 0.303016 Eh
Sum of electronic and zero-point Energies -1394.885070 Eh
Sum of electronic and thermal Energies -1394.862896 Eh
Sum of electronic and thermal Enthalpies -1394.861952 Eh
Sum of electronic and thermal Free Energies -1394.940114 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1154 -13.2567 5.1305 17.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7045 -186.9732 -149.4621 -33.6504 9.3186 12.7269

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