GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_26//tpssh_molsimps/Ru_3a1_26 VAC//tpssh_molsimps/Ru_3a1_26/VAC LS Ru_3a1_26_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197203
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H16N4O4Ru
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 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: -1538.22811812 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5856 -3.0089 0.0348 3.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6428 -169.0720 -257.4726 0.4209 -7.4906 -28.3123

JOB |

Energies

Energy Value Units
SCF Done: -1538.22811812 Eh
Zero-point correction 0.358463 Eh
Thermal correction to Energy 0.384811 Eh
Thermal correction to Enthalpy 0.385756 Eh
Thermal correction to Gibbs Free Energy 0.300282 Eh
Sum of electronic and zero-point Energies -1537.869655 Eh
Sum of electronic and thermal Energies -1537.843307 Eh
Sum of electronic and thermal Enthalpies -1537.842362 Eh
Sum of electronic and thermal Free Energies -1537.927836 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5856 -3.0089 0.0348 3.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6428 -169.0721 -257.4726 0.4208 -7.4906 -28.3123

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