GENERAL INFO

Title: IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215850
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C23H27NO2Rh
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1207.72645697 Eh
Zero-point correction 0.445434 Eh
Thermal correction to Energy 0.494762 Eh
Thermal correction to Enthalpy 0.496038 Eh
Thermal correction to Gibbs Free Energy 0.351371 Eh
Sum of electronic and zero-point Energies -1207.281023 Eh
Sum of electronic and thermal Energies -1207.231695 Eh
Sum of electronic and thermal Enthalpies -1207.230419 Eh
Sum of electronic and thermal Free Energies -1207.375086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1909 -2.1460 -5.3047 5.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2980 -131.8038 -155.8599 1.6874 -4.6975 -12.9365

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