GENERAL INFO

Title: Ru_31a_19_oh4_LSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198779
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H20N6O3Ru
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 3

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: -1688.86014846 Eh

Spin

S^2

S**2 before annihilation = 2.0093

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8826 6.3249 10.8814 13.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6419 -142.1088 -186.2441 24.8110 -6.1521 -9.5952

JOB |

Energies

Energy Value Units
SCF Done: -1688.86014846 Eh
Zero-point correction 0.428891 Eh
Thermal correction to Energy 0.458655 Eh
Thermal correction to Enthalpy 0.459599 Eh
Thermal correction to Gibbs Free Energy 0.367200 Eh
Sum of electronic and zero-point Energies -1688.431257 Eh
Sum of electronic and thermal Energies -1688.401493 Eh
Sum of electronic and thermal Enthalpies -1688.400549 Eh
Sum of electronic and thermal Free Energies -1688.492948 Eh

Spin

S^2

S**2 before annihilation = 2.0093

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8826 6.3249 10.8814 13.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6419 -142.1088 -186.2440 24.8110 -6.1521 -9.5952

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