GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_19//tpssh_molsimps/Ru_3a1_19 VAC//tpssh_molsimps/Ru_3a1_19/VAC LS Ru_3a1_19_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197027
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H19N6O2Ru
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: 1 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: -1613.24677186 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1845 10.7482 -15.0816 18.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4941 -138.2465 -227.6724 -0.0160 -0.8368 7.2120

JOB |

Energies

Energy Value Units
SCF Done: -1613.24677186 Eh
Zero-point correction 0.413335 Eh
Thermal correction to Energy 0.441839 Eh
Thermal correction to Enthalpy 0.442783 Eh
Thermal correction to Gibbs Free Energy 0.350528 Eh
Sum of electronic and zero-point Energies -1612.833437 Eh
Sum of electronic and thermal Energies -1612.804933 Eh
Sum of electronic and thermal Enthalpies -1612.803989 Eh
Sum of electronic and thermal Free Energies -1612.896244 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1845 10.7482 -15.0816 18.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4940 -138.2464 -227.6724 -0.0160 -0.8368 7.2120

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