GENERAL INFO

Title: Ru_3a1_14_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198709
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H22N5O4Ru
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: -1863.39636330 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2199 -7.5216 13.8457 16.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2800 -224.1188 -242.8230 -24.2029 -20.8205 -21.2904

JOB |

Energies

Energy Value Units
SCF Done: -1863.39636330 Eh
Zero-point correction 0.472639 Eh
Thermal correction to Energy 0.505690 Eh
Thermal correction to Enthalpy 0.506634 Eh
Thermal correction to Gibbs Free Energy 0.406965 Eh
Sum of electronic and zero-point Energies -1862.923724 Eh
Sum of electronic and thermal Energies -1862.890673 Eh
Sum of electronic and thermal Enthalpies -1862.889729 Eh
Sum of electronic and thermal Free Energies -1862.989399 Eh

Spin

S^2

S**2 before annihilation = 0.7550

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2199 -7.5216 13.8457 16.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2799 -224.1188 -242.8230 -24.2029 -20.8205 -21.2904

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