GENERAL INFO

Title: Ru_31a_13_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198790
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21N6O4Ru
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 2

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: -1879.40477256 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5240 -1.5489 18.5133 19.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8923 -223.5074 -231.6296 -11.0903 11.9385 -26.4298

JOB |

Energies

Energy Value Units
SCF Done: -1879.40477256 Eh
Zero-point correction 0.460535 Eh
Thermal correction to Energy 0.493363 Eh
Thermal correction to Enthalpy 0.494307 Eh
Thermal correction to Gibbs Free Energy 0.394388 Eh
Sum of electronic and zero-point Energies -1878.944237 Eh
Sum of electronic and thermal Energies -1878.911409 Eh
Sum of electronic and thermal Enthalpies -1878.910465 Eh
Sum of electronic and thermal Free Energies -1879.010384 Eh

Spin

S^2

S**2 before annihilation = 0.7553

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5240 -1.5489 18.5133 19.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8923 -223.5075 -231.6296 -11.0903 11.9385 -26.4298

Report data Creative Commons License
This HTML file Creative Commons License