GENERAL INFO

Title: Ru-9-O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193557
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 37 H 35 N 7 O 1 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: 3 4

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: -1983.18999325 Eh

Spin

S^2

S**2 before annihilation = 3.7646

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0009 -1.2259 -0.2611 5.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8132 -96.0620 -154.7675 16.9518 3.2571 9.2401

JOB |

Energies

Energy Value Units
SCF Done: -1983.18999325 Eh
Zero-point correction 0.652462 Eh
Thermal correction to Energy 0.693791 Eh
Thermal correction to Enthalpy 0.694735 Eh
Thermal correction to Gibbs Free Energy 0.573765 Eh
Sum of electronic and zero-point Energies -1982.537531 Eh
Sum of electronic and thermal Energies -1982.496203 Eh
Sum of electronic and thermal Enthalpies -1982.495259 Eh
Sum of electronic and thermal Free Energies -1982.616228 Eh

Spin

S^2

S**2 before annihilation = 3.7646

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0009 -1.2260 -0.2611 5.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8131 -96.0620 -154.7674 16.9519 3.2571 9.2401

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