GENERAL INFO

Title: Ru_pbp_6_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198644
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H16N4O4Ru
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: -1462.04486455 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0024 16.7714 16.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3786 -256.6416 -153.1016 5.3580 0.0020 -0.0387

JOB |

Energies

Energy Value Units
SCF Done: -1462.04486455 Eh
Zero-point correction 0.346549 Eh
Thermal correction to Energy 0.372292 Eh
Thermal correction to Enthalpy 0.373236 Eh
Thermal correction to Gibbs Free Energy 0.288219 Eh
Sum of electronic and zero-point Energies -1461.698316 Eh
Sum of electronic and thermal Energies -1461.672572 Eh
Sum of electronic and thermal Enthalpies -1461.671628 Eh
Sum of electronic and thermal Free Energies -1461.756646 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0024 16.7714 16.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3786 -256.6416 -153.1016 5.3580 0.0020 -0.0387

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