GENERAL INFO

Title: /Rh2(OAc)4_system TS4_Ph-trans-chair-out
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315449
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C25H30O10Rh2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1942.21246838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7295 3.8092 5.1175 12.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2488 -212.1129 -226.8111 -16.5607 8.2571 0.6849

JOB |

Energies

Energy Value Units
SCF Done: -1942.21246838 Eh
Zero-point correction 0.514426 Eh
Thermal correction to Energy 0.555566 Eh
Thermal correction to Enthalpy 0.556511 Eh
Thermal correction to Gibbs Free Energy 0.436191 Eh
Sum of electronic and zero-point Energies -1941.698042 Eh
Sum of electronic and thermal Energies -1941.656902 Eh
Sum of electronic and thermal Enthalpies -1941.655958 Eh
Sum of electronic and thermal Free Energies -1941.776277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7295 3.8092 5.1175 12.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2490 -212.1129 -226.8111 -16.5608 8.2571 0.6849

Report data Creative Commons License
This HTML file Creative Commons License