GENERAL INFO

Title: Ru_oct_desorbed_4_OH_LSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198651
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21N4O5Ru
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: -1845.17958436 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8157 10.7956 16.2718 19.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8130 -285.4403 -193.8475 17.9289 2.6269 17.1339

JOB |

Energies

Energy Value Units
SCF Done: -1845.17958436 Eh
Zero-point correction 0.453645 Eh
Thermal correction to Energy 0.486831 Eh
Thermal correction to Enthalpy 0.487775 Eh
Thermal correction to Gibbs Free Energy 0.386287 Eh
Sum of electronic and zero-point Energies -1844.725940 Eh
Sum of electronic and thermal Energies -1844.692753 Eh
Sum of electronic and thermal Enthalpies -1844.691809 Eh
Sum of electronic and thermal Free Energies -1844.793297 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8157 10.7956 16.2718 19.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8131 -285.4403 -193.8475 17.9289 2.6269 17.1339

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