GENERAL INFO

Title: /Rh2(OAc)4_system TS2_Ph-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315452
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H22N2O10Rh2
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: -1818.27250062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0872 3.4575 2.9042 6.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5605 -192.1922 -204.2054 -20.8687 -4.3822 -4.7005

JOB |

Energies

Energy Value Units
SCF Done: -1818.27250062 Eh
Zero-point correction 0.401850 Eh
Thermal correction to Energy 0.439319 Eh
Thermal correction to Enthalpy 0.440263 Eh
Thermal correction to Gibbs Free Energy 0.326313 Eh
Sum of electronic and zero-point Energies -1817.870650 Eh
Sum of electronic and thermal Energies -1817.833182 Eh
Sum of electronic and thermal Enthalpies -1817.832238 Eh
Sum of electronic and thermal Free Energies -1817.946188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0872 3.4575 2.9042 6.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5606 -192.1922 -204.2054 -20.8687 -4.3822 -4.7006

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