GENERAL INFO

Title: Ru_31a_7_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198748
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H20N6O3Ru
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: -1765.37893115 Eh

Spin

S^2

S**2 before annihilation = 2.0114

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4617 8.6394 -14.1316 17.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5229 -200.4075 -231.0684 -15.2030 -8.1141 3.5902

JOB |

Energies

Energy Value Units
SCF Done: -1765.37893115 Eh
Zero-point correction 0.438378 Eh
Thermal correction to Energy 0.469487 Eh
Thermal correction to Enthalpy 0.470432 Eh
Thermal correction to Gibbs Free Energy 0.373084 Eh
Sum of electronic and zero-point Energies -1764.940553 Eh
Sum of electronic and thermal Energies -1764.909444 Eh
Sum of electronic and thermal Enthalpies -1764.908500 Eh
Sum of electronic and thermal Free Energies -1765.005848 Eh

Spin

S^2

S**2 before annihilation = 2.0114

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4617 8.6394 -14.1316 17.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5229 -200.4075 -231.0684 -15.2029 -8.1140 3.5902

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