GENERAL INFO

Title: IM2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215848
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: -1207.74037676 Eh
Zero-point correction 0.446474 Eh
Thermal correction to Energy 0.495521 Eh
Thermal correction to Enthalpy 0.496797 Eh
Thermal correction to Gibbs Free Energy 0.352923 Eh
Sum of electronic and zero-point Energies -1207.293903 Eh
Sum of electronic and thermal Energies -1207.244856 Eh
Sum of electronic and thermal Enthalpies -1207.243579 Eh
Sum of electronic and thermal Free Energies -1207.387453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0182 2.0349 0.7269 2.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2758 -135.7606 -144.5839 6.0609 -2.3526 0.4490

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