GENERAL INFO

Title: /Figure2 insertion often dominates ttl_product_truncated_cat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503378
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: -1519.91297378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9074 1.2544 -1.1606 2.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1075 -166.5654 -181.0078 3.5424 -15.4445 3.9613

JOB |

Energies

Energy Value Units
SCF Done: -1519.91297378 Eh
Zero-point correction 0.385229 Eh
Thermal correction to Energy 0.415374 Eh
Thermal correction to Enthalpy 0.416318 Eh
Thermal correction to Gibbs Free Energy 0.322300 Eh
Sum of electronic and zero-point Energies -1519.527745 Eh
Sum of electronic and thermal Energies -1519.497600 Eh
Sum of electronic and thermal Enthalpies -1519.496656 Eh
Sum of electronic and thermal Free Energies -1519.590673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9074 1.2543 -1.1605 2.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1074 -166.5653 -181.0078 3.5424 -15.4445 3.9613

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