GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_19//tpssh_molsimps/Ru_3a1_19 OH//tpssh_molsimps/Ru_3a1_19/OH LS Ru_3a1_19_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197029
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H20N6O3Ru
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 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: -1689.07313350 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2425 18.8626 -6.8577 20.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0079 -154.2268 -215.0059 -6.9505 6.8528 12.6745

JOB |

Energies

Energy Value Units
SCF Done: -1689.07313350 Eh
Zero-point correction 0.428420 Eh
Thermal correction to Energy 0.458193 Eh
Thermal correction to Enthalpy 0.459137 Eh
Thermal correction to Gibbs Free Energy 0.365972 Eh
Sum of electronic and zero-point Energies -1688.644713 Eh
Sum of electronic and thermal Energies -1688.614941 Eh
Sum of electronic and thermal Enthalpies -1688.613997 Eh
Sum of electronic and thermal Free Energies -1688.707161 Eh

Spin

S^2

S**2 before annihilation = 0.7550

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2425 18.8626 -6.8577 20.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0079 -154.2269 -215.0060 -6.9505 6.8528 12.6745

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