GENERAL INFO

Title: IM1-dash-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216234
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C28H30N2O5Ru
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1664.74979753 Eh
Zero-point correction 0.529231 Eh
Thermal correction to Energy 0.564636 Eh
Thermal correction to Enthalpy 0.565580 Eh
Thermal correction to Gibbs Free Energy 0.461828 Eh
Sum of electronic and zero-point Energies -1664.220567 Eh
Sum of electronic and thermal Energies -1664.185162 Eh
Sum of electronic and thermal Enthalpies -1664.184217 Eh
Sum of electronic and thermal Free Energies -1664.287969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9513 1.5247 3.6923 6.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6322 -214.7744 -228.5168 22.3686 6.7915 -9.6070

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