GENERAL INFO

Title: Ru-8-O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193622
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 40 H 34 N 8 O 3 Ru 2
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: 4 5

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: -2395.96727626 Eh

Spin

S^2

S**2 before annihilation = 6.0224

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1072 -2.8396 5.9660 7.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0050 -140.2503 -182.3167 -1.8006 6.5330 5.8452

JOB |

Energies

Energy Value Units
SCF Done: -2395.96727626 Eh
Zero-point correction 0.679835 Eh
Thermal correction to Energy 0.725033 Eh
Thermal correction to Enthalpy 0.725977 Eh
Thermal correction to Gibbs Free Energy 0.599917 Eh
Sum of electronic and zero-point Energies -2395.287441 Eh
Sum of electronic and thermal Energies -2395.242243 Eh
Sum of electronic and thermal Enthalpies -2395.241299 Eh
Sum of electronic and thermal Free Energies -2395.367359 Eh

Spin

S^2

S**2 before annihilation = 6.0224

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1072 -2.8396 5.9660 7.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0050 -140.2503 -182.3167 -1.8006 6.5330 5.8452

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