GENERAL INFO

Title: Ru_31a_27_oh4_LSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198763
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H15N4O5Ru
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 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: -1460.20372163 Eh

Spin

S^2

S**2 before annihilation = 2.0088

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6561 10.1218 0.9002 11.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2205 -134.9752 -217.9667 -2.3030 9.8540 -4.7321

JOB |

Energies

Energy Value Units
SCF Done: -1460.20372163 Eh
Zero-point correction 0.326830 Eh
Thermal correction to Energy 0.352141 Eh
Thermal correction to Enthalpy 0.353085 Eh
Thermal correction to Gibbs Free Energy 0.269071 Eh
Sum of electronic and zero-point Energies -1459.876892 Eh
Sum of electronic and thermal Energies -1459.851581 Eh
Sum of electronic and thermal Enthalpies -1459.850637 Eh
Sum of electronic and thermal Free Energies -1459.934651 Eh

Spin

S^2

S**2 before annihilation = 2.0088

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6561 10.1218 0.9002 11.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2205 -134.9752 -217.9667 -2.3030 9.8540 -4.7321

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