GENERAL INFO

Title: TS4_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32195
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C37H45NO4PAg
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -2278.68396211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2604 -11.7063 -0.1258 14.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9384 -297.7411 -269.8681 -27.6815 3.8640 -3.9864

JOB |

Energies

Energy Value Units
SCF Done: -2278.68396211 Eh
Zero-point correction 0.758161 Eh
Thermal correction to Energy 0.800142 Eh
Thermal correction to Enthalpy 0.801087 Eh
Thermal correction to Gibbs Free Energy 0.679937 Eh
Sum of electronic and zero-point Energies -2277.925802 Eh
Sum of electronic and thermal Energies -2277.883820 Eh
Sum of electronic and thermal Enthalpies -2277.882876 Eh
Sum of electronic and thermal Free Energies -2278.004025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2604 -11.7063 -0.1258 14.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9384 -297.7411 -269.8681 -27.6816 3.8640 -3.9864

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