GENERAL INFO

Title: Ru_3a1_27_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198685
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: 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: -1460.40487528 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6481 6.1618 -0.1890 7.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1178 -157.7740 -232.7572 -8.5884 22.1468 4.3828

JOB |

Energies

Energy Value Units
SCF Done: -1460.40487528 Eh
Zero-point correction 0.326236 Eh
Thermal correction to Energy 0.351581 Eh
Thermal correction to Enthalpy 0.352525 Eh
Thermal correction to Gibbs Free Energy 0.268970 Eh
Sum of electronic and zero-point Energies -1460.078639 Eh
Sum of electronic and thermal Energies -1460.053295 Eh
Sum of electronic and thermal Enthalpies -1460.052350 Eh
Sum of electronic and thermal Free Energies -1460.135905 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6481 6.1618 -0.1890 7.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1178 -157.7740 -232.7572 -8.5884 22.1468 4.3828

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