GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_4_//tpssh_molsimps/Ru_3a1_4_ VAC//tpssh_molsimps/Ru_3a1_4_/VAC LS Ru_3a1_4_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197151
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H25N5Ru
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 1

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: -1640.22431214 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0738 -0.1399 -1.9628 1.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0176 -152.5071 -155.1421 7.2529 -1.0998 1.0683

JOB |

Energies

Energy Value Units
SCF Done: -1640.22431214 Eh
Zero-point correction 0.506887 Eh
Thermal correction to Energy 0.537272 Eh
Thermal correction to Enthalpy 0.538216 Eh
Thermal correction to Gibbs Free Energy 0.443211 Eh
Sum of electronic and zero-point Energies -1639.717425 Eh
Sum of electronic and thermal Energies -1639.687040 Eh
Sum of electronic and thermal Enthalpies -1639.686096 Eh
Sum of electronic and thermal Free Energies -1639.781101 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0738 -0.1398 -1.9628 1.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0176 -152.5070 -155.1420 7.2529 -1.0998 1.0682

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