GENERAL INFO

Title: Ru_3a1_23_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198693
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H20N4O3Ru
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 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: -1503.39266078 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4334 15.6993 -1.1996 16.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9237 -161.0475 -181.2218 7.0947 6.8162 25.1577

JOB |

Energies

Energy Value Units
SCF Done: -1503.39266078 Eh
Zero-point correction 0.406639 Eh
Thermal correction to Energy 0.434162 Eh
Thermal correction to Enthalpy 0.435107 Eh
Thermal correction to Gibbs Free Energy 0.346091 Eh
Sum of electronic and zero-point Energies -1502.986022 Eh
Sum of electronic and thermal Energies -1502.958498 Eh
Sum of electronic and thermal Enthalpies -1502.957554 Eh
Sum of electronic and thermal Free Energies -1503.046569 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4334 15.6993 -1.1996 16.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9236 -161.0474 -181.2218 7.0947 6.8162 25.1577

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