GENERAL INFO

Title: Ru_31a_19_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198777
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H19N6O3Ru
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: 2 4

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: -1688.20796469 Eh

Spin

S^2

S**2 before annihilation = 3.7639

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9614 8.3306 11.1045 16.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8911 -156.1542 -176.4513 33.5529 2.0133 -9.4840

JOB |

Energies

Energy Value Units
SCF Done: -1688.20796469 Eh
Zero-point correction 0.417295 Eh
Thermal correction to Energy 0.446923 Eh
Thermal correction to Enthalpy 0.447867 Eh
Thermal correction to Gibbs Free Energy 0.353877 Eh
Sum of electronic and zero-point Energies -1687.790669 Eh
Sum of electronic and thermal Energies -1687.761042 Eh
Sum of electronic and thermal Enthalpies -1687.760098 Eh
Sum of electronic and thermal Free Energies -1687.854087 Eh

Spin

S^2

S**2 before annihilation = 3.7639

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9614 8.3306 11.1045 16.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8910 -156.1542 -176.4513 33.5529 2.0133 -9.4840

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