GENERAL INFO

Title: Ru-1-O4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193630
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 30 H 20 N 4 O 5 Ru 1
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: -1844.53889442 Eh

Spin

S^2

S**2 before annihilation = 2.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2991 11.4358 19.8632 23.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8666 -289.2373 -196.3974 15.2305 3.1165 -3.4816

JOB |

Energies

Energy Value Units
SCF Done: -1844.53889442 Eh
Zero-point correction 0.442853 Eh
Thermal correction to Energy 0.475743 Eh
Thermal correction to Enthalpy 0.476687 Eh
Thermal correction to Gibbs Free Energy 0.374634 Eh
Sum of electronic and zero-point Energies -1844.096041 Eh
Sum of electronic and thermal Energies -1844.063152 Eh
Sum of electronic and thermal Enthalpies -1844.062208 Eh
Sum of electronic and thermal Free Energies -1844.164260 Eh

Spin

S^2

S**2 before annihilation = 2.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2991 11.4358 19.8632 23.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8666 -289.2372 -196.3974 15.2305 3.1165 -3.4816

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