GENERAL INFO

Title: /Rh2(OAc)4_system TS5_Ph-cis-boat-out
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315437
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: -1942.21759633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8742 4.9627 3.8798 10.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3781 -219.5576 -228.4612 -20.8901 9.6208 2.1865

JOB |

Energies

Energy Value Units
SCF Done: -1942.21759633 Eh
Zero-point correction 0.519706 Eh
Thermal correction to Energy 0.560623 Eh
Thermal correction to Enthalpy 0.561568 Eh
Thermal correction to Gibbs Free Energy 0.442275 Eh
Sum of electronic and zero-point Energies -1941.697891 Eh
Sum of electronic and thermal Energies -1941.656973 Eh
Sum of electronic and thermal Enthalpies -1941.656029 Eh
Sum of electronic and thermal Free Energies -1941.775321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8742 4.9627 3.8798 10.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3781 -219.5576 -228.4613 -20.8901 9.6208 2.1866

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