GENERAL INFO

Title: /Rh2(OAc)4_system TS5_Ph-trans-chair-in
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315446
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: -1942.21839943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5456 -1.0243 -1.6231 11.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9028 -232.4825 -211.9998 14.6259 -4.6654 -2.6787

JOB |

Energies

Energy Value Units
SCF Done: -1942.21839943 Eh
Zero-point correction 0.519673 Eh
Thermal correction to Energy 0.560427 Eh
Thermal correction to Enthalpy 0.561371 Eh
Thermal correction to Gibbs Free Energy 0.441959 Eh
Sum of electronic and zero-point Energies -1941.698726 Eh
Sum of electronic and thermal Energies -1941.657972 Eh
Sum of electronic and thermal Enthalpies -1941.657028 Eh
Sum of electronic and thermal Free Energies -1941.776440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5457 -1.0244 -1.6231 11.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9029 -232.4824 -211.9998 14.6259 -4.6654 -2.6787

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