GENERAL INFO

Title: TS-2B_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32217
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: -2278.65584418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.4876 5.9917 3.4730 27.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.0845 -273.7440 -278.4632 -49.1976 -14.9988 -6.1891

JOB |

Energies

Energy Value Units
SCF Done: -2278.65584418 Eh
Zero-point correction 0.755601 Eh
Thermal correction to Energy 0.799132 Eh
Thermal correction to Enthalpy 0.800077 Eh
Thermal correction to Gibbs Free Energy 0.675653 Eh
Sum of electronic and zero-point Energies -2277.900244 Eh
Sum of electronic and thermal Energies -2277.856712 Eh
Sum of electronic and thermal Enthalpies -2277.855767 Eh
Sum of electronic and thermal Free Energies -2277.980191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.4875 5.9917 3.4730 27.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.0844 -273.7440 -278.4632 -49.1976 -14.9988 -6.1891

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