GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_4_//tpssh_molsimps/Ru_3a1_4_ OOH//tpssh_molsimps/Ru_3a1_4_/OOH LS Ru_3a1_4_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197150
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H26N5O2Ru
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: 2 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: -1791.19012916 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6399 2.8126 5.8579 6.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7421 -128.2651 -173.6645 0.4820 0.3594 4.7110

JOB |

Energies

Energy Value Units
SCF Done: -1791.19012916 Eh
Zero-point correction 0.524602 Eh
Thermal correction to Energy 0.558127 Eh
Thermal correction to Enthalpy 0.559071 Eh
Thermal correction to Gibbs Free Energy 0.458167 Eh
Sum of electronic and zero-point Energies -1790.665528 Eh
Sum of electronic and thermal Energies -1790.632003 Eh
Sum of electronic and thermal Enthalpies -1790.631058 Eh
Sum of electronic and thermal Free Energies -1790.731962 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6399 2.8126 5.8579 6.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7422 -128.2652 -173.6645 0.4820 0.3594 4.7110

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