GENERAL INFO

Title: Ru-7-O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193552
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 27 H 19 N 5 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: 1 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: -1784.11949491 Eh

Spin

S^2

S**2 before annihilation = 3.7644

Dipole moment (Debye)

Dipole moment

X Y Z Total
37.7922 4.3845 15.2324 40.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.5708 -131.8992 -174.7090 -14.1002 30.6253 -8.7340

JOB |

Energies

Energy Value Units
SCF Done: -1784.11949491 Eh
Zero-point correction 0.418758 Eh
Thermal correction to Energy 0.450635 Eh
Thermal correction to Enthalpy 0.451579 Eh
Thermal correction to Gibbs Free Energy 0.351846 Eh
Sum of electronic and zero-point Energies -1783.700737 Eh
Sum of electronic and thermal Energies -1783.668860 Eh
Sum of electronic and thermal Enthalpies -1783.667916 Eh
Sum of electronic and thermal Free Energies -1783.767649 Eh

Spin

S^2

S**2 before annihilation = 3.7644

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
37.7922 4.3845 15.2324 40.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.5708 -131.8992 -174.7090 -14.1001 30.6253 -8.7340

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