GENERAL INFO

Title: Ru_3a1_19_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198702
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H19N6O3Ru
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 4

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: -1688.20450280 Eh

Spin

S^2

S**2 before annihilation = 3.7659

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8504 19.6839 -5.0150 20.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9193 -129.5079 -187.2561 -4.0689 7.7966 9.8234

JOB |

Energies

Energy Value Units
SCF Done: -1688.20450280 Eh
Zero-point correction 0.416723 Eh
Thermal correction to Energy 0.445591 Eh
Thermal correction to Enthalpy 0.446535 Eh
Thermal correction to Gibbs Free Energy 0.355414 Eh
Sum of electronic and zero-point Energies -1687.787780 Eh
Sum of electronic and thermal Energies -1687.758912 Eh
Sum of electronic and thermal Enthalpies -1687.757968 Eh
Sum of electronic and thermal Free Energies -1687.849089 Eh

Spin

S^2

S**2 before annihilation = 3.7659

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8504 19.6839 -5.0150 20.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9191 -129.5079 -187.2560 -4.0689 7.7966 9.8234

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