GENERAL INFO

Title: Ru-4-OOH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193581
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 25 H 23 N 4 O 4 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 3

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: -1580.29577202 Eh
Zero-point correction 0.439642 Eh
Thermal correction to Energy 0.471234 Eh
Thermal correction to Enthalpy 0.472179 Eh
Thermal correction to Gibbs Free Energy 0.373738 Eh
Sum of electronic and zero-point Energies -1579.856130 Eh
Sum of electronic and thermal Energies -1579.824538 Eh
Sum of electronic and thermal Enthalpies -1579.823593 Eh
Sum of electronic and thermal Free Energies -1579.922034 Eh

Spin

S^2

S**2 before annihilation = 2.0117

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4783 5.8949 4.9761 7.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0226 -165.6030 -159.4491 -0.8431 1.4484 11.1619

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