GENERAL INFO

Title: Ru_3a1_13_oh4_LSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198714
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21N6O4Ru
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: 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: -1879.22762966 Eh

Spin

S^2

S**2 before annihilation = 2.0164

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8387 21.0023 2.1603 21.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6951 -174.7890 -221.2814 -8.5631 3.2193 24.7804

JOB |

Energies

Energy Value Units
SCF Done: -1879.22762966 Eh
Zero-point correction 0.461397 Eh
Thermal correction to Energy 0.494070 Eh
Thermal correction to Enthalpy 0.495014 Eh
Thermal correction to Gibbs Free Energy 0.395675 Eh
Sum of electronic and zero-point Energies -1878.766233 Eh
Sum of electronic and thermal Energies -1878.733559 Eh
Sum of electronic and thermal Enthalpies -1878.732615 Eh
Sum of electronic and thermal Free Energies -1878.831955 Eh

Spin

S^2

S**2 before annihilation = 2.0164

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8387 21.0023 2.1603 21.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6951 -174.7890 -221.2814 -8.5631 3.2193 24.7804

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