GENERAL INFO

Title: Ru_3a1_14_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198710
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: -1862.75862409 Eh

Spin

S^2

S**2 before annihilation = 2.0104

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3187 6.6419 16.1699 18.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9601 -255.7112 -215.3832 -31.3600 0.5851 -0.0240

JOB |

Energies

Energy Value Units
SCF Done: -1862.75862409 Eh
Zero-point correction 0.461975 Eh
Thermal correction to Energy 0.494710 Eh
Thermal correction to Enthalpy 0.495655 Eh
Thermal correction to Gibbs Free Energy 0.395401 Eh
Sum of electronic and zero-point Energies -1862.296649 Eh
Sum of electronic and thermal Energies -1862.263914 Eh
Sum of electronic and thermal Enthalpies -1862.262969 Eh
Sum of electronic and thermal Free Energies -1862.363223 Eh

Spin

S^2

S**2 before annihilation = 2.0104

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3187 6.6419 16.1699 18.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9601 -255.7112 -215.3831 -31.3599 0.5850 -0.0240

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