GENERAL INFO

Title: //tpssh_molsimps Ru_31a_4_//tpssh_molsimps/Ru_31a_4_ OH//tpssh_molsimps/Ru_31a_4_/OH LS Ru_31a_4_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197161
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H26N5ORu
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: 2 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: -1716.04278373 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0065 -1.4105 0.9400 8.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8609 -166.3001 -144.6985 26.6571 19.4000 -13.4829

JOB |

Energies

Energy Value Units
SCF Done: -1716.04278373 Eh
Zero-point correction 0.521317 Eh
Thermal correction to Energy 0.553566 Eh
Thermal correction to Enthalpy 0.554510 Eh
Thermal correction to Gibbs Free Energy 0.456517 Eh
Sum of electronic and zero-point Energies -1715.521467 Eh
Sum of electronic and thermal Energies -1715.489218 Eh
Sum of electronic and thermal Enthalpies -1715.488274 Eh
Sum of electronic and thermal Free Energies -1715.586267 Eh

Spin

S^2

S**2 before annihilation = 0.7562

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0065 -1.4105 0.9400 8.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8609 -166.3001 -144.6985 26.6571 19.4000 -13.4829

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