GENERAL INFO

Title: /Rh2(OAc)4_system TS4_Ph-trans-boat-in
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315435
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: -1942.20613666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3474 2.2712 -1.0248 12.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3088 -220.6668 -216.6796 11.7489 8.3777 -1.2955

JOB |

Energies

Energy Value Units
SCF Done: -1942.20613666 Eh
Zero-point correction 0.513841 Eh
Thermal correction to Energy 0.555239 Eh
Thermal correction to Enthalpy 0.556183 Eh
Thermal correction to Gibbs Free Energy 0.433621 Eh
Sum of electronic and zero-point Energies -1941.692296 Eh
Sum of electronic and thermal Energies -1941.650898 Eh
Sum of electronic and thermal Enthalpies -1941.649953 Eh
Sum of electronic and thermal Free Energies -1941.772515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3474 2.2712 -1.0248 12.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3089 -220.6668 -216.6796 11.7488 8.3777 -1.2955

Report data Creative Commons License
This HTML file Creative Commons License