GENERAL INFO

Title: Ru-7-O4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193551
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 27 H 19 N 5 O 5 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: 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: -1784.34020063 Eh

Spin

S^2

S**2 before annihilation = 2.0111

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.3319 6.4269 19.4138 39.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.6609 -154.2024 -191.3995 -17.0903 17.5033 -7.1457

JOB |

Energies

Energy Value Units
SCF Done: -1784.34020063 Eh
Zero-point correction 0.418255 Eh
Thermal correction to Energy 0.450451 Eh
Thermal correction to Enthalpy 0.451395 Eh
Thermal correction to Gibbs Free Energy 0.350647 Eh
Sum of electronic and zero-point Energies -1783.921946 Eh
Sum of electronic and thermal Energies -1783.889750 Eh
Sum of electronic and thermal Enthalpies -1783.888806 Eh
Sum of electronic and thermal Free Energies -1783.989553 Eh

Spin

S^2

S**2 before annihilation = 2.0111

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.3319 6.4269 19.4138 39.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.6609 -154.2023 -191.3995 -17.0903 17.5033 -7.1457

Report data Creative Commons License
This HTML file Creative Commons License