GENERAL INFO

Title: /Figure2 insertion often dominates ttl_reactant_truncated_cat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503376
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C18H22O8Rh2
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: -1519.86807350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9133 1.8649 -0.0740 9.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9893 -164.0059 -178.2458 7.2415 -4.2456 2.0995

JOB |

Energies

Energy Value Units
SCF Done: -1519.86807350 Eh
Zero-point correction 0.384244 Eh
Thermal correction to Energy 0.413565 Eh
Thermal correction to Enthalpy 0.414509 Eh
Thermal correction to Gibbs Free Energy 0.322776 Eh
Sum of electronic and zero-point Energies -1519.483830 Eh
Sum of electronic and thermal Energies -1519.454509 Eh
Sum of electronic and thermal Enthalpies -1519.453565 Eh
Sum of electronic and thermal Free Energies -1519.545298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9133 1.8649 -0.0740 9.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9892 -164.0059 -178.2458 7.2415 -4.2456 2.0995

Report data Creative Commons License
This HTML file Creative Commons License