GENERAL INFO

Title: /Rh2(OAc)4_system TS5_Ph-cis-chair-out
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315441
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: -1942.21667401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2031 5.5118 5.0883 12.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7506 -218.8433 -227.6611 -18.4327 13.3618 4.6392

JOB |

Energies

Energy Value Units
SCF Done: -1942.21667401 Eh
Zero-point correction 0.520022 Eh
Thermal correction to Energy 0.560708 Eh
Thermal correction to Enthalpy 0.561653 Eh
Thermal correction to Gibbs Free Energy 0.443477 Eh
Sum of electronic and zero-point Energies -1941.696652 Eh
Sum of electronic and thermal Energies -1941.655966 Eh
Sum of electronic and thermal Enthalpies -1941.655021 Eh
Sum of electronic and thermal Free Energies -1941.773197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2032 5.5118 5.0883 12.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7506 -218.8432 -227.6611 -18.4327 13.3618 4.6392

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