GENERAL INFO

Title: /TS3/TS3_search_fromInt-3_ts ts3_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486130
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 TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1395.03677533 Eh
Zero-point correction 0.357077 Eh
Thermal correction to Energy 0.379177 Eh
Thermal correction to Enthalpy 0.380121 Eh
Thermal correction to Gibbs Free Energy 0.302896 Eh
Sum of electronic and zero-point Energies -1394.679699 Eh
Sum of electronic and thermal Energies -1394.657598 Eh
Sum of electronic and thermal Enthalpies -1394.656654 Eh
Sum of electronic and thermal Free Energies -1394.733879 Eh

Spin

S^2

S**2 before annihilation = 0.7731

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5432 -1.7754 -4.5964 5.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1055 -151.8589 -182.1795 -2.6313 5.7676 8.9931

JOB |

Energies

Energy Value Units
SCF Done: -1395.03677533 Eh
Zero-point correction 0.357077 Eh
Thermal correction to Energy 0.379177 Eh
Thermal correction to Enthalpy 0.380121 Eh
Thermal correction to Gibbs Free Energy 0.302896 Eh
Sum of electronic and zero-point Energies -1394.679699 Eh
Sum of electronic and thermal Energies -1394.657598 Eh
Sum of electronic and thermal Enthalpies -1394.656654 Eh
Sum of electronic and thermal Free Energies -1394.733879 Eh

Spin

S^2

S**2 before annihilation = 0.7731

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5432 -1.7754 -4.5964 5.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1055 -151.8589 -182.1795 -2.6313 5.7676 8.9931

Report data Creative Commons License
This HTML file Creative Commons License