GENERAL INFO

Title: Ru_3a1_8_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198675
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H22N5O3Ru
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 2

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: -1750.00490790 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1429 7.5176 4.8348 8.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3383 -198.2652 -235.6106 -6.2357 -4.8715 13.4786

JOB |

Energies

Energy Value Units
SCF Done: -1750.00490790 Eh
Zero-point correction 0.461996 Eh
Thermal correction to Energy 0.493504 Eh
Thermal correction to Enthalpy 0.494449 Eh
Thermal correction to Gibbs Free Energy 0.398330 Eh
Sum of electronic and zero-point Energies -1749.542911 Eh
Sum of electronic and thermal Energies -1749.511403 Eh
Sum of electronic and thermal Enthalpies -1749.510459 Eh
Sum of electronic and thermal Free Energies -1749.606577 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1429 7.5176 4.8348 8.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3383 -198.2653 -235.6106 -6.2357 -4.8715 13.4786

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