GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_13//tpssh_molsimps/Ru_3a1_13 OH//tpssh_molsimps/Ru_3a1_13/OH LS Ru_3a1_13_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197217
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21N6O4Ru
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: -1879.40447468 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6512 17.9280 4.0583 18.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6434 -222.2317 -244.2910 -0.7369 -3.8670 32.9822

JOB |

Energies

Energy Value Units
SCF Done: -1879.40447468 Eh
Zero-point correction 0.460418 Eh
Thermal correction to Energy 0.493334 Eh
Thermal correction to Enthalpy 0.494278 Eh
Thermal correction to Gibbs Free Energy 0.394589 Eh
Sum of electronic and zero-point Energies -1878.944056 Eh
Sum of electronic and thermal Energies -1878.911141 Eh
Sum of electronic and thermal Enthalpies -1878.910197 Eh
Sum of electronic and thermal Free Energies -1879.009885 Eh

Spin

S^2

S**2 before annihilation = 0.7550

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6512 17.9280 4.0583 18.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6434 -222.2316 -244.2910 -0.7369 -3.8670 32.9822

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