GENERAL INFO

Title: Ru-5-VAC-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193578
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 26 H 22 N 4 O 3 Ru 1
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -1542.72572765 Eh
Zero-point correction 0.433714 Eh
Thermal correction to Energy 0.463506 Eh
Thermal correction to Enthalpy 0.464451 Eh
Thermal correction to Gibbs Free Energy 0.369984 Eh
Sum of electronic and zero-point Energies -1542.292014 Eh
Sum of electronic and thermal Energies -1542.262221 Eh
Sum of electronic and thermal Enthalpies -1542.261277 Eh
Sum of electronic and thermal Free Energies -1542.355743 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2964 8.9946 6.7351 12.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4291 -209.4941 -153.3469 -22.7599 -5.3431 -15.6003

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