GENERAL INFO

Title: 9a-Rh-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328955
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C56H60O9Rh2
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: -3063.20658950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6902 -1.1418 -3.2840 7.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.7268 -368.3051 -358.4537 -4.5470 -8.4855 -0.0437

JOB |

Energies

Energy Value Units
SCF Done: -3063.20658950 Eh
Zero-point correction 1.038164 Eh
Thermal correction to Energy 1.106966 Eh
Thermal correction to Enthalpy 1.107910 Eh
Thermal correction to Gibbs Free Energy 0.928803 Eh
Sum of electronic and zero-point Energies -3062.168425 Eh
Sum of electronic and thermal Energies -3062.099623 Eh
Sum of electronic and thermal Enthalpies -3062.098679 Eh
Sum of electronic and thermal Free Energies -3062.277787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6902 -1.1418 -3.2840 7.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.7269 -368.3052 -358.4538 -4.5470 -8.4855 -0.0437

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