GENERAL INFO

Title: Ru-2-VAC-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193596
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 28 H 18 N 6 O 4 Ru 1
Calculation type: Single point Structure
Method(s): RTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1801.39498429 Eh
Zero-point correction 0.416020 Eh
Thermal correction to Energy 0.446540 Eh
Thermal correction to Enthalpy 0.447484 Eh
Thermal correction to Gibbs Free Energy 0.352635 Eh
Sum of electronic and zero-point Energies -1800.978965 Eh
Sum of electronic and thermal Energies -1800.948444 Eh
Sum of electronic and thermal Enthalpies -1800.947500 Eh
Sum of electronic and thermal Free Energies -1801.042349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0868 0.2956 12.4995 12.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0055 -278.3007 -201.2136 2.3981 -1.1232 31.0855

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