GENERAL INFO

Title: D₃
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54327
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C47H57O12Rh2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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: -2949.51513438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0010 11.4796 -7.4313 13.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.6939 -329.2173 -334.1785 6.3087 -4.2810 -8.1958

JOB |

Energies

Energy Value Units
SCF Done: -2949.51513438 Eh
Zero-point correction 0.973858 Eh
Thermal correction to Energy 1.034469 Eh
Thermal correction to Enthalpy 1.035413 Eh
Thermal correction to Gibbs Free Energy 0.882091 Eh
Sum of electronic and zero-point Energies -2948.541276 Eh
Sum of electronic and thermal Energies -2948.480665 Eh
Sum of electronic and thermal Enthalpies -2948.479721 Eh
Sum of electronic and thermal Free Energies -2948.633044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0010 11.4796 -7.4313 13.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.6939 -329.2172 -334.1785 6.3087 -4.2810 -8.1958

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