GENERAL INFO

Title: Ru_31a_19_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198776
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H20N6O3Ru
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: -1689.06742095 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6821 11.1098 -14.0356 19.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3568 -163.1568 -207.9665 -30.8538 -6.8433 19.3413

JOB |

Energies

Energy Value Units
SCF Done: -1689.06742095 Eh
Zero-point correction 0.428401 Eh
Thermal correction to Energy 0.458190 Eh
Thermal correction to Enthalpy 0.459134 Eh
Thermal correction to Gibbs Free Energy 0.366584 Eh
Sum of electronic and zero-point Energies -1688.639020 Eh
Sum of electronic and thermal Energies -1688.609231 Eh
Sum of electronic and thermal Enthalpies -1688.608287 Eh
Sum of electronic and thermal Free Energies -1688.700837 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6821 11.1098 -14.0356 19.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3568 -163.1568 -207.9665 -30.8538 -6.8433 19.3413

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