GENERAL INFO

Title: /TS2/TS2_search_fromCI-NEB int1NH-pherot-pt13_wB97XD_def2svp_SMD-DCM_ener_optORCAts_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486126
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 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: 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: -2314.49014144 Eh
Zero-point correction 0.591302 Eh
Thermal correction to Energy 0.625747 Eh
Thermal correction to Enthalpy 0.626691 Eh
Thermal correction to Gibbs Free Energy 0.522604 Eh
Sum of electronic and zero-point Energies -2313.898840 Eh
Sum of electronic and thermal Energies -2313.864395 Eh
Sum of electronic and thermal Enthalpies -2313.863450 Eh
Sum of electronic and thermal Free Energies -2313.967537 Eh

Spin

S^2

S**2 before annihilation = 0.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0268 -2.8294 -2.4877 4.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0116 -214.1165 -193.2813 3.9473 4.0608 -2.8851

JOB |

Energies

Energy Value Units
SCF Done: -2314.49014144 Eh
Zero-point correction 0.591302 Eh
Thermal correction to Energy 0.625747 Eh
Thermal correction to Enthalpy 0.626691 Eh
Thermal correction to Gibbs Free Energy 0.522604 Eh
Sum of electronic and zero-point Energies -2313.898840 Eh
Sum of electronic and thermal Energies -2313.864395 Eh
Sum of electronic and thermal Enthalpies -2313.863450 Eh
Sum of electronic and thermal Free Energies -2313.967537 Eh

Spin

S^2

S**2 before annihilation = 0.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0268 -2.8294 -2.4877 4.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0116 -214.1165 -193.2814 3.9473 4.0608 -2.8851

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