GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_13//tpssh_molsimps/Ru_3a1_13 OOH//tpssh_molsimps/Ru_3a1_13/OOH LS Ru_3a1_13_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197213
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21N6O5Ru
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: -1954.55027453 Eh

Spin

S^2

S**2 before annihilation = 0.7554

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1632 19.5106 6.1980 20.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6380 -232.5377 -256.0358 -0.5794 2.5307 25.7886

JOB |

Energies

Energy Value Units
SCF Done: -1954.55027453 Eh
Zero-point correction 0.463864 Eh
Thermal correction to Energy 0.497693 Eh
Thermal correction to Enthalpy 0.498637 Eh
Thermal correction to Gibbs Free Energy 0.397043 Eh
Sum of electronic and zero-point Energies -1954.086411 Eh
Sum of electronic and thermal Energies -1954.052581 Eh
Sum of electronic and thermal Enthalpies -1954.051637 Eh
Sum of electronic and thermal Free Energies -1954.153231 Eh

Spin

S^2

S**2 before annihilation = 0.7554

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1632 19.5106 6.1980 20.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6380 -232.5377 -256.0358 -0.5794 2.5307 25.7886

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