GENERAL INFO

Title: A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54348
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C32H40O8Rh2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2066.96123900 Eh
Zero-point correction 0.678074 Eh
Thermal correction to Energy 0.718783 Eh
Thermal correction to Enthalpy 0.719728 Eh
Thermal correction to Gibbs Free Energy 0.609700 Eh
Sum of electronic and zero-point Energies -2066.283165 Eh
Sum of electronic and thermal Energies -2066.242456 Eh
Sum of electronic and thermal Enthalpies -2066.241511 Eh
Sum of electronic and thermal Free Energies -2066.351539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7767 -243.7031 -280.6475 0.0004 3.1979 0.0034

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