GENERAL INFO

Title: /Figure2 migratory dominates cpp_highE_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503358
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C18H22O8Rh2
Calculation type: Geometry optimization TS
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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1519.78696794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1579 5.6627 -1.8082 9.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4775 -161.2719 -172.1304 1.4699 -4.6085 0.6624

JOB |

Energies

Energy Value Units
SCF Done: -1519.78696794 Eh
Zero-point correction 0.376242 Eh
Thermal correction to Energy 0.407458 Eh
Thermal correction to Enthalpy 0.408403 Eh
Thermal correction to Gibbs Free Energy 0.310949 Eh
Sum of electronic and zero-point Energies -1519.410726 Eh
Sum of electronic and thermal Energies -1519.379510 Eh
Sum of electronic and thermal Enthalpies -1519.378565 Eh
Sum of electronic and thermal Free Energies -1519.476019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1579 5.6627 -1.8082 9.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4776 -161.2719 -172.1304 1.4698 -4.6086 0.6624

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