GENERAL INFO

Title: Ru_31a_14_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198789
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H21N5O4Ru
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: -1862.76210071 Eh

Spin

S^2

S**2 before annihilation = 2.0107

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6625 2.4491 17.0028 17.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3440 -215.1668 -268.8553 -15.3834 3.0795 6.5298

JOB |

Energies

Energy Value Units
SCF Done: -1862.76210071 Eh
Zero-point correction 0.461935 Eh
Thermal correction to Energy 0.494713 Eh
Thermal correction to Enthalpy 0.495657 Eh
Thermal correction to Gibbs Free Energy 0.394875 Eh
Sum of electronic and zero-point Energies -1862.300166 Eh
Sum of electronic and thermal Energies -1862.267388 Eh
Sum of electronic and thermal Enthalpies -1862.266443 Eh
Sum of electronic and thermal Free Energies -1862.367225 Eh

Spin

S^2

S**2 before annihilation = 2.0107

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6625 2.4492 17.0028 17.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3440 -215.1668 -268.8553 -15.3834 3.0794 6.5299

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