GENERAL INFO

Title: 9b-Rh-1-higherconf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328943
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C58H66O9Rh2Si
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -3432.24701157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3289 3.4154 7.5976 8.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.6749 -386.0588 -426.4388 -6.5666 -13.5086 -7.8322

JOB |

Energies

Energy Value Units
SCF Done: -3432.24701157 Eh
Zero-point correction 1.112299 Eh
Thermal correction to Energy 1.187730 Eh
Thermal correction to Enthalpy 1.188674 Eh
Thermal correction to Gibbs Free Energy 0.995962 Eh
Sum of electronic and zero-point Energies -3431.134713 Eh
Sum of electronic and thermal Energies -3431.059282 Eh
Sum of electronic and thermal Enthalpies -3431.058337 Eh
Sum of electronic and thermal Free Energies -3431.251049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3289 3.4154 7.5976 8.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.6748 -386.0588 -426.4388 -6.5666 -13.5086 -7.8322

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