GENERAL INFO

Title: Ru_32a_35_oh4_LSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198726
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C15H10N5O5Ru
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: -1321.41369840 Eh

Spin

S^2

S**2 before annihilation = 2.0087

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0546 3.3787 0.6864 3.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5038 -111.9455 -201.2711 22.9972 11.1983 3.8131

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Energies

Energy Value Units
SCF Done: -1321.41369840 Eh
Zero-point correction 0.246664 Eh
Thermal correction to Energy 0.267987 Eh
Thermal correction to Enthalpy 0.268931 Eh
Thermal correction to Gibbs Free Energy 0.195448 Eh
Sum of electronic and zero-point Energies -1321.167034 Eh
Sum of electronic and thermal Energies -1321.145711 Eh
Sum of electronic and thermal Enthalpies -1321.144767 Eh
Sum of electronic and thermal Free Energies -1321.218250 Eh

Spin

S^2

S**2 before annihilation = 2.0087

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0546 3.3787 0.6864 3.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5038 -111.9455 -201.2711 22.9972 11.1983 3.8131

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