GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_3_//tpssh_molsimps/Ru_3a1_3_ VAC//tpssh_molsimps/Ru_3a1_3_/VAC LS Ru_3a1_3_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197157
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H22N6Ru
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 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: -1502.57633653 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3764 0.4028 2.7973 4.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9725 -131.8359 -139.7868 3.4564 -0.3662 -2.4555

JOB |

Energies

Energy Value Units
SCF Done: -1502.57633653 Eh
Zero-point correction 0.447633 Eh
Thermal correction to Energy 0.475231 Eh
Thermal correction to Enthalpy 0.476175 Eh
Thermal correction to Gibbs Free Energy 0.387858 Eh
Sum of electronic and zero-point Energies -1502.128704 Eh
Sum of electronic and thermal Energies -1502.101106 Eh
Sum of electronic and thermal Enthalpies -1502.100161 Eh
Sum of electronic and thermal Free Energies -1502.188479 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3764 0.4028 2.7973 4.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9725 -131.8359 -139.7868 3.4563 -0.3663 -2.4555

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