GENERAL INFO

Title: //tpssh_molsimps Ru_31a_5_//tpssh_molsimps/Ru_31a_5_ OH//tpssh_molsimps/Ru_31a_5_/OH LS Ru_31a_5_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197137
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H24N5ORu
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: -1562.38161029 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7493 0.4912 5.9036 9.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6589 -113.1271 -184.2489 5.4135 -4.8797 2.9891

JOB |

Energies

Energy Value Units
SCF Done: -1562.38161029 Eh
Zero-point correction 0.474307 Eh
Thermal correction to Energy 0.503980 Eh
Thermal correction to Enthalpy 0.504924 Eh
Thermal correction to Gibbs Free Energy 0.412571 Eh
Sum of electronic and zero-point Energies -1561.907303 Eh
Sum of electronic and thermal Energies -1561.877630 Eh
Sum of electronic and thermal Enthalpies -1561.876686 Eh
Sum of electronic and thermal Free Energies -1561.969039 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7493 0.4912 5.9036 9.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6590 -113.1271 -184.2489 5.4135 -4.8797 2.9891

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