GENERAL INFO

Title: TS-peri
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Rodríguez Sugranyes, Arnau
Formula: C33H36NO4Rh
Calculation type: Geometry optimization TS
Method(s): wb97xd - Grimme-D2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1743.96480029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7459 10.0245 -2.5230 10.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4696 -236.6075 -232.9633 2.5711 -0.8485 0.5341

JOB |

Energies

Energy Value Units
SCF Done: -1743.96480029 Eh
Zero-point correction 0.616243 Eh
Thermal correction to Energy 0.653873 Eh
Thermal correction to Enthalpy 0.654817 Eh
Thermal correction to Gibbs Free Energy 0.549516 Eh
Sum of electronic and zero-point Energies -1743.348558 Eh
Sum of electronic and thermal Energies -1743.310927 Eh
Sum of electronic and thermal Enthalpies -1743.309983 Eh
Sum of electronic and thermal Free Energies -1743.415284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7459 10.0245 -2.5230 10.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4696 -236.6075 -232.9633 2.5711 -0.8485 0.5341

Report data Creative Commons License
This HTML file Creative Commons License