GENERAL INFO

Title: /Rh2(OAc)4_system 2_Ph-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315454
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H22O10Rh2
Calculation type: Geometry optimization Minimum
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: -1708.78022182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9720 1.8360 -1.9568 11.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0731 -190.6782 -198.6845 -21.2520 -1.1518 -9.1376

JOB |

Energies

Energy Value Units
SCF Done: -1708.78022182 Eh
Zero-point correction 0.394524 Eh
Thermal correction to Energy 0.429037 Eh
Thermal correction to Enthalpy 0.429981 Eh
Thermal correction to Gibbs Free Energy 0.323682 Eh
Sum of electronic and zero-point Energies -1708.385698 Eh
Sum of electronic and thermal Energies -1708.351185 Eh
Sum of electronic and thermal Enthalpies -1708.350241 Eh
Sum of electronic and thermal Free Energies -1708.456540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9720 1.8359 -1.9568 11.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0730 -190.6781 -198.6846 -21.2520 -1.1517 -9.1376

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