GENERAL INFO

Title: //tpssh_molsimps Ru_31a_28//tpssh_molsimps/Ru_31a_28 VAC//tpssh_molsimps/Ru_31a_28/VAC LS Ru_31a_28_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197122
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17N3O4Ru
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 1

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: -1522.21274728 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5037 8.3942 -0.7138 10.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8741 -167.7002 -260.4213 -5.9276 3.1757 -3.6541

JOB |

Energies

Energy Value Units
SCF Done: -1522.21274728 Eh
Zero-point correction 0.371052 Eh
Thermal correction to Energy 0.397456 Eh
Thermal correction to Enthalpy 0.398400 Eh
Thermal correction to Gibbs Free Energy 0.312420 Eh
Sum of electronic and zero-point Energies -1521.841695 Eh
Sum of electronic and thermal Energies -1521.815291 Eh
Sum of electronic and thermal Enthalpies -1521.814347 Eh
Sum of electronic and thermal Free Energies -1521.900328 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5037 8.3942 -0.7138 10.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8741 -167.7001 -260.4213 -5.9276 3.1757 -3.6541

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