GENERAL INFO

Title: /Rh2(OAc)4_system TS4_Ph-cis-chair-out
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315443
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

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: -1942.21451173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7371 5.3841 4.0776 11.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2871 -209.8848 -233.2705 -17.8000 11.4919 4.6754

JOB |

Energies

Energy Value Units
SCF Done: -1942.21451173 Eh
Zero-point correction 0.514233 Eh
Thermal correction to Energy 0.555388 Eh
Thermal correction to Enthalpy 0.556332 Eh
Thermal correction to Gibbs Free Energy 0.434997 Eh
Sum of electronic and zero-point Energies -1941.700279 Eh
Sum of electronic and thermal Energies -1941.659124 Eh
Sum of electronic and thermal Enthalpies -1941.658180 Eh
Sum of electronic and thermal Free Energies -1941.779515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7371 5.3841 4.0776 11.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2869 -209.8847 -233.2705 -17.7999 11.4919 4.6754

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