GENERAL INFO

Title: Ru-3-O4-dispf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193587
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 24 H 20 N 4 O 5 Ru 1
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -1615.86848226 Eh

Spin

S^2

S**2 before annihilation = 2.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9643 -9.7666 22.1408 24.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6628 -262.5908 -180.5033 5.0801 -1.2234 8.2784

JOB |

Energies

Energy Value Units
SCF Done: -1615.86848226 Eh
Zero-point correction 0.404292 Eh
Thermal correction to Energy 0.435565 Eh
Thermal correction to Enthalpy 0.436509 Eh
Thermal correction to Gibbs Free Energy 0.338032 Eh
Sum of electronic and zero-point Energies -1615.464190 Eh
Sum of electronic and thermal Energies -1615.432917 Eh
Sum of electronic and thermal Enthalpies -1615.431973 Eh
Sum of electronic and thermal Free Energies -1615.530450 Eh

Spin

S^2

S**2 before annihilation = 2.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9643 -9.7667 22.1408 24.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6629 -262.5908 -180.5034 5.0801 -1.2234 8.2785

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