GENERAL INFO

Title: Ru_3a1_10_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198718
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H22N4O3Ru
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: -1733.36195364 Eh

Spin

S^2

S**2 before annihilation = 2.0105

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0462 6.8554 6.1901 9.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2781 -192.7913 -238.7078 0.3803 -0.3476 13.7798

JOB |

Energies

Energy Value Units
SCF Done: -1733.36195364 Eh
Zero-point correction 0.463669 Eh
Thermal correction to Energy 0.494843 Eh
Thermal correction to Enthalpy 0.495788 Eh
Thermal correction to Gibbs Free Energy 0.398528 Eh
Sum of electronic and zero-point Energies -1732.898285 Eh
Sum of electronic and thermal Energies -1732.867110 Eh
Sum of electronic and thermal Enthalpies -1732.866166 Eh
Sum of electronic and thermal Free Energies -1732.963426 Eh

Spin

S^2

S**2 before annihilation = 2.0105

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0462 6.8554 6.1901 9.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2782 -192.7913 -238.7078 0.3803 -0.3476 13.7798

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