GENERAL INFO

Title: /Figure2 insertion competes with migration ethyl_cis_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503367
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: -1481.77905120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1285 5.4641 -1.9376 9.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6086 -158.4609 -167.2587 2.1344 -4.1950 0.2904

JOB |

Energies

Energy Value Units
SCF Done: -1481.77905120 Eh
Zero-point correction 0.371487 Eh
Thermal correction to Energy 0.402262 Eh
Thermal correction to Enthalpy 0.403206 Eh
Thermal correction to Gibbs Free Energy 0.306925 Eh
Sum of electronic and zero-point Energies -1481.407564 Eh
Sum of electronic and thermal Energies -1481.376790 Eh
Sum of electronic and thermal Enthalpies -1481.375845 Eh
Sum of electronic and thermal Free Energies -1481.472126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1285 5.4641 -1.9375 9.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6086 -158.4610 -167.2587 2.1344 -4.1950 0.2904

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