GENERAL INFO

Title: Ru-6-O4d-dispb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193568
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 23 H 17 N 7 O 1 Ru 1
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 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: -1438.97224816 Eh

Spin

S^2

S**2 before annihilation = 2.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2681 0.1877 4.4632 7.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4070 -91.4833 -163.0969 1.3224 33.1305 0.5719

JOB |

Energies

Energy Value Units
SCF Done: -1438.97224816 Eh
Zero-point correction 0.371755 Eh
Thermal correction to Energy 0.396522 Eh
Thermal correction to Enthalpy 0.397467 Eh
Thermal correction to Gibbs Free Energy 0.315497 Eh
Sum of electronic and zero-point Energies -1438.600493 Eh
Sum of electronic and thermal Energies -1438.575726 Eh
Sum of electronic and thermal Enthalpies -1438.574781 Eh
Sum of electronic and thermal Free Energies -1438.656751 Eh

Spin

S^2

S**2 before annihilation = 2.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2681 0.1877 4.4632 7.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4069 -91.4834 -163.0969 1.3225 33.1304 0.5719

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