GENERAL INFO

Title: Ru_31a_13_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198792
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: 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: -1878.76996127 Eh

Spin

S^2

S**2 before annihilation = 2.0104

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8990 5.2495 -20.5247 21.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7395 -224.9936 -244.9155 -10.9474 -6.0181 -18.3422

JOB |

Energies

Energy Value Units
SCF Done: -1878.76996127 Eh
Zero-point correction 0.449589 Eh
Thermal correction to Energy 0.482160 Eh
Thermal correction to Enthalpy 0.483104 Eh
Thermal correction to Gibbs Free Energy 0.383099 Eh
Sum of electronic and zero-point Energies -1878.320372 Eh
Sum of electronic and thermal Energies -1878.287801 Eh
Sum of electronic and thermal Enthalpies -1878.286857 Eh
Sum of electronic and thermal Free Energies -1878.386863 Eh

Spin

S^2

S**2 before annihilation = 2.0104

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8990 5.2495 -20.5247 21.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7395 -224.9936 -244.9156 -10.9474 -6.0181 -18.3422

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