GENERAL INFO

Title: Ru_31a_16_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198785
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H22N4O4Ru
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: -1846.75406823 Eh

Spin

S^2

S**2 before annihilation = 2.0102

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9149 5.3426 16.5643 17.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5590 -221.1104 -269.1842 8.8369 -2.3960 4.7925

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Energies

Energy Value Units
SCF Done: -1846.75406823 Eh
Zero-point correction 0.474496 Eh
Thermal correction to Energy 0.507345 Eh
Thermal correction to Enthalpy 0.508289 Eh
Thermal correction to Gibbs Free Energy 0.407422 Eh
Sum of electronic and zero-point Energies -1846.279572 Eh
Sum of electronic and thermal Energies -1846.246723 Eh
Sum of electronic and thermal Enthalpies -1846.245779 Eh
Sum of electronic and thermal Free Energies -1846.346646 Eh

Spin

S^2

S**2 before annihilation = 2.0102

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9149 5.3426 16.5643 17.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5590 -221.1104 -269.1842 8.8369 -2.3960 4.7925

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