GENERAL INFO

Title: 9b-Rh-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328950
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: -3432.24792362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5132 -0.0648 6.2765 7.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.9532 -378.3808 -433.2694 -8.4243 -5.9695 -5.3050

JOB |

Energies

Energy Value Units
SCF Done: -3432.24792362 Eh
Zero-point correction 1.111804 Eh
Thermal correction to Energy 1.187523 Eh
Thermal correction to Enthalpy 1.188467 Eh
Thermal correction to Gibbs Free Energy 0.995021 Eh
Sum of electronic and zero-point Energies -3431.136120 Eh
Sum of electronic and thermal Energies -3431.060401 Eh
Sum of electronic and thermal Enthalpies -3431.059457 Eh
Sum of electronic and thermal Free Energies -3431.252903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5132 -0.0648 6.2764 7.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.9533 -378.3808 -433.2694 -8.4243 -5.9695 -5.3050

Report data Creative Commons License
This HTML file Creative Commons License