GENERAL INFO

Title: /Figure2 insertion competes with migration ethyl_trans_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503370
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C17H22O8Rh2
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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1481.77788939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6980 5.6575 -2.5011 8.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0757 -158.8756 -169.0261 6.4828 -5.4214 1.2294

JOB |

Energies

Energy Value Units
SCF Done: -1481.77788939 Eh
Zero-point correction 0.371520 Eh
Thermal correction to Energy 0.402176 Eh
Thermal correction to Enthalpy 0.403120 Eh
Thermal correction to Gibbs Free Energy 0.307580 Eh
Sum of electronic and zero-point Energies -1481.406370 Eh
Sum of electronic and thermal Energies -1481.375714 Eh
Sum of electronic and thermal Enthalpies -1481.374770 Eh
Sum of electronic and thermal Free Energies -1481.470310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6980 5.6575 -2.5011 8.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0757 -158.8756 -169.0261 6.4828 -5.4215 1.2294

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