GENERAL INFO

Title: TS5_R
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32188
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C39H49NO6PAg
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: -2507.51713696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.4779 13.6472 13.8496 27.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.5230 -301.3647 -330.7382 31.4511 -8.6619 -36.4610

JOB |

Energies

Energy Value Units
SCF Done: -2507.51713696 Eh
Zero-point correction 0.818334 Eh
Thermal correction to Energy 0.866606 Eh
Thermal correction to Enthalpy 0.867550 Eh
Thermal correction to Gibbs Free Energy 0.732739 Eh
Sum of electronic and zero-point Energies -2506.698803 Eh
Sum of electronic and thermal Energies -2506.650531 Eh
Sum of electronic and thermal Enthalpies -2506.649586 Eh
Sum of electronic and thermal Free Energies -2506.784398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.4779 13.6472 13.8496 27.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.5229 -301.3648 -330.7382 31.4512 -8.6619 -36.4610

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