GENERAL INFO

Title: /Rh2(OAc)4_system TS5_Ph-trans-boat-in
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315444
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: -1942.21072054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0132 2.4266 -1.7327 12.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5049 -230.2875 -210.8201 10.5133 11.6356 -6.7975

JOB |

Energies

Energy Value Units
SCF Done: -1942.21072054 Eh
Zero-point correction 0.519512 Eh
Thermal correction to Energy 0.560559 Eh
Thermal correction to Enthalpy 0.561503 Eh
Thermal correction to Gibbs Free Energy 0.440816 Eh
Sum of electronic and zero-point Energies -1941.691208 Eh
Sum of electronic and thermal Energies -1941.650161 Eh
Sum of electronic and thermal Enthalpies -1941.649217 Eh
Sum of electronic and thermal Free Energies -1941.769904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0133 2.4266 -1.7327 12.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5048 -230.2875 -210.8201 10.5134 11.6356 -6.7975

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