GENERAL INFO

Title: TS-3A_R
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32208
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: -2507.48872087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6517 -5.2750 10.8629 12.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.2112 -338.8083 -317.9954 -44.4742 -12.7425 13.7834

JOB |

Energies

Energy Value Units
SCF Done: -2507.48872087 Eh
Zero-point correction 0.815939 Eh
Thermal correction to Energy 0.865155 Eh
Thermal correction to Enthalpy 0.866099 Eh
Thermal correction to Gibbs Free Energy 0.727493 Eh
Sum of electronic and zero-point Energies -2506.672782 Eh
Sum of electronic and thermal Energies -2506.623566 Eh
Sum of electronic and thermal Enthalpies -2506.622622 Eh
Sum of electronic and thermal Free Energies -2506.761228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6517 -5.2750 10.8629 12.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.2112 -338.8082 -317.9953 -44.4742 -12.7425 13.7834

Report data Creative Commons License
This HTML file Creative Commons License