GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_15//tpssh_molsimps/Ru_3a1_15 OH//tpssh_molsimps/Ru_3a1_15/OH LS Ru_3a1_15_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197143
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H20N5O4Ru
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 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: -1709.73656636 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4598 0.7973 17.3661 18.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4485 -224.6620 -208.0578 25.4828 19.1282 -21.8029

JOB |

Energies

Energy Value Units
SCF Done: -1709.73656636 Eh
Zero-point correction 0.425666 Eh
Thermal correction to Energy 0.456252 Eh
Thermal correction to Enthalpy 0.457196 Eh
Thermal correction to Gibbs Free Energy 0.361990 Eh
Sum of electronic and zero-point Energies -1709.310901 Eh
Sum of electronic and thermal Energies -1709.280315 Eh
Sum of electronic and thermal Enthalpies -1709.279371 Eh
Sum of electronic and thermal Free Energies -1709.374577 Eh

Spin

S^2

S**2 before annihilation = 0.7551

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4598 0.7973 17.3661 18.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4485 -224.6620 -208.0578 25.4828 19.1282 -21.8029

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