GENERAL INFO

Title: IM0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215851
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: -1207.74237156 Eh
Zero-point correction 0.446494 Eh
Thermal correction to Energy 0.495640 Eh
Thermal correction to Enthalpy 0.496917 Eh
Thermal correction to Gibbs Free Energy 0.351953 Eh
Sum of electronic and zero-point Energies -1207.295877 Eh
Sum of electronic and thermal Energies -1207.246731 Eh
Sum of electronic and thermal Enthalpies -1207.245454 Eh
Sum of electronic and thermal Free Energies -1207.390418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7047 0.1598 -2.8629 2.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2129 -133.0071 -149.9791 5.5950 -3.8705 -2.2888

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