GENERAL INFO

Title: Ru_31a_13_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198791
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H20N6O4Ru
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 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: -1878.57365564 Eh

Spin

S^2

S**2 before annihilation = 3.7788

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2128 -9.6453 -20.8802 26.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2173 -184.0017 -206.8631 15.9271 -19.8743 1.9427

JOB |

Energies

Energy Value Units
SCF Done: -1878.57365564 Eh
Zero-point correction 0.449768 Eh
Thermal correction to Energy 0.482438 Eh
Thermal correction to Enthalpy 0.483382 Eh
Thermal correction to Gibbs Free Energy 0.382137 Eh
Sum of electronic and zero-point Energies -1878.123888 Eh
Sum of electronic and thermal Energies -1878.091218 Eh
Sum of electronic and thermal Enthalpies -1878.090274 Eh
Sum of electronic and thermal Free Energies -1878.191519 Eh

Spin

S^2

S**2 before annihilation = 3.7788

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2128 -9.6453 -20.8802 26.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2174 -184.0018 -206.8633 15.9272 -19.8743 1.9428

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