GENERAL INFO

Title: /Rh2(OAc)4_system TS3_Ph
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315450
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H22O10Rh2
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: -1708.74985766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7116 3.0145 1.1593 5.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1576 -187.2100 -188.9340 17.7726 -7.1060 15.3273

JOB |

Energies

Energy Value Units
SCF Done: -1708.74985766 Eh
Zero-point correction 0.392399 Eh
Thermal correction to Energy 0.427585 Eh
Thermal correction to Enthalpy 0.428529 Eh
Thermal correction to Gibbs Free Energy 0.318062 Eh
Sum of electronic and zero-point Energies -1708.357459 Eh
Sum of electronic and thermal Energies -1708.322273 Eh
Sum of electronic and thermal Enthalpies -1708.321328 Eh
Sum of electronic and thermal Free Energies -1708.431795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7116 3.0145 1.1593 5.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1575 -187.2100 -188.9341 17.7726 -7.1059 15.3273

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