GENERAL INFO

Title: /Figure2 migratory dominates ipr_reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503360
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C18H24O8Rh2
Calculation type: Geometry optimization Minimum
Method(s): - Grimme-D3(BJ)
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: -1521.03797461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2995 2.3605 -0.1530 7.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8923 -173.8424 -175.5501 -13.0448 3.4713 3.4483

JOB |

Energies

Energy Value Units
SCF Done: -1521.03797461 Eh
Zero-point correction 0.404339 Eh
Thermal correction to Energy 0.436522 Eh
Thermal correction to Enthalpy 0.437466 Eh
Thermal correction to Gibbs Free Energy 0.338649 Eh
Sum of electronic and zero-point Energies -1520.633636 Eh
Sum of electronic and thermal Energies -1520.601453 Eh
Sum of electronic and thermal Enthalpies -1520.600508 Eh
Sum of electronic and thermal Free Energies -1520.699325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2995 2.3605 -0.1530 7.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8923 -173.8424 -175.5501 -13.0448 3.4713 3.4483

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