GENERAL INFO

Title: /Rh2(OAc)4_system TS4_Ph-cis-boat-out
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315439
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: -1942.21191530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6960 5.4438 3.9940 11.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9077 -221.7844 -226.6244 -21.2365 10.5283 5.9910

JOB |

Energies

Energy Value Units
SCF Done: -1942.21191530 Eh
Zero-point correction 0.514786 Eh
Thermal correction to Energy 0.555761 Eh
Thermal correction to Enthalpy 0.556705 Eh
Thermal correction to Gibbs Free Energy 0.437420 Eh
Sum of electronic and zero-point Energies -1941.697129 Eh
Sum of electronic and thermal Energies -1941.656154 Eh
Sum of electronic and thermal Enthalpies -1941.655210 Eh
Sum of electronic and thermal Free Energies -1941.774495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6959 5.4438 3.9940 11.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9077 -221.7844 -226.6244 -21.2365 10.5283 5.9910

Report data Creative Commons License
This HTML file Creative Commons License