GENERAL INFO

Title: Ru_31a_12_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198795
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H18N4O3Ru
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 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: -1426.04172836 Eh

Spin

S^2

S**2 before annihilation = 2.0105

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7375 -1.6076 13.2901 13.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2286 -183.4776 -187.5968 0.6372 -0.4984 0.5144

JOB |

Energies

Energy Value Units
SCF Done: -1426.04172836 Eh
Zero-point correction 0.370289 Eh
Thermal correction to Energy 0.396305 Eh
Thermal correction to Enthalpy 0.397249 Eh
Thermal correction to Gibbs Free Energy 0.311970 Eh
Sum of electronic and zero-point Energies -1425.671440 Eh
Sum of electronic and thermal Energies -1425.645424 Eh
Sum of electronic and thermal Enthalpies -1425.644480 Eh
Sum of electronic and thermal Free Energies -1425.729759 Eh

Spin

S^2

S**2 before annihilation = 2.0105

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7375 -1.6076 13.2901 13.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2287 -183.4776 -187.5968 0.6372 -0.4984 0.5144

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