GENERAL INFO

Title: IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216236
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C28H31N2O5Rh
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1680.98541158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5778 1.8733 2.1460 4.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9051 -194.3899 -225.0917 16.4928 9.1686 2.5493

JOB |

Energies

Energy Value Units
SCF Done: -1680.98541158 Eh
Zero-point correction 0.536574 Eh
Thermal correction to Energy 0.573605 Eh
Thermal correction to Enthalpy 0.574549 Eh
Thermal correction to Gibbs Free Energy 0.467929 Eh
Sum of electronic and zero-point Energies -1680.448838 Eh
Sum of electronic and thermal Energies -1680.411807 Eh
Sum of electronic and thermal Enthalpies -1680.410863 Eh
Sum of electronic and thermal Free Energies -1680.517483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5778 1.8733 2.1460 4.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9052 -194.3899 -225.0917 16.4928 9.1686 2.5493

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