GENERAL INFO

Title: /Rh2(OAc)4_system TS5_Ph-cis-boat-in
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315436
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: -1942.21774128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7427 1.9747 1.2443 10.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1758 -235.3246 -212.1856 -14.9763 4.8341 -3.2141

JOB |

Energies

Energy Value Units
SCF Done: -1942.21774128 Eh
Zero-point correction 0.519902 Eh
Thermal correction to Energy 0.560594 Eh
Thermal correction to Enthalpy 0.561538 Eh
Thermal correction to Gibbs Free Energy 0.443271 Eh
Sum of electronic and zero-point Energies -1941.697840 Eh
Sum of electronic and thermal Energies -1941.657148 Eh
Sum of electronic and thermal Enthalpies -1941.656204 Eh
Sum of electronic and thermal Free Energies -1941.774470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7427 1.9747 1.2443 10.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1759 -235.3246 -212.1856 -14.9763 4.8341 -3.2141

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