GENERAL INFO

Title: Ru-9-O4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193560
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: 2 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: -1983.41216866 Eh

Spin

S^2

S**2 before annihilation = 2.0111

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4343 -9.0736 -0.5505 9.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9658 -198.9154 -183.9583 3.3520 9.2233 -1.3281

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Energies

Energy Value Units
SCF Done: -1983.41216866 Eh
Zero-point correction 0.652211 Eh
Thermal correction to Energy 0.693654 Eh
Thermal correction to Enthalpy 0.694599 Eh
Thermal correction to Gibbs Free Energy 0.574540 Eh
Sum of electronic and zero-point Energies -1982.759958 Eh
Sum of electronic and thermal Energies -1982.718514 Eh
Sum of electronic and thermal Enthalpies -1982.717570 Eh
Sum of electronic and thermal Free Energies -1982.837629 Eh

Spin

S^2

S**2 before annihilation = 2.0111

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4343 -9.0736 -0.5505 9.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9657 -198.9154 -183.9582 3.3520 9.2233 -1.3281

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