GENERAL INFO

Title: Ru_31a_18_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198781
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18N4O4Ru
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 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: -1539.43272172 Eh

Spin

S^2

S**2 before annihilation = 2.0100

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0862 10.2029 13.6566 17.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9622 -217.9410 -195.1372 10.7597 0.9016 -16.5640

JOB |

Energies

Energy Value Units
SCF Done: -1539.43272172 Eh
Zero-point correction 0.381017 Eh
Thermal correction to Energy 0.408679 Eh
Thermal correction to Enthalpy 0.409623 Eh
Thermal correction to Gibbs Free Energy 0.320017 Eh
Sum of electronic and zero-point Energies -1539.051705 Eh
Sum of electronic and thermal Energies -1539.024043 Eh
Sum of electronic and thermal Enthalpies -1539.023099 Eh
Sum of electronic and thermal Free Energies -1539.112705 Eh

Spin

S^2

S**2 before annihilation = 2.0100

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0862 10.2029 13.6566 17.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9622 -217.9409 -195.1372 10.7597 0.9016 -16.5640

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