GENERAL INFO

Title: Ru_31a_21_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198771
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18N5O3Ru
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 3

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: -1518.75828708 Eh

Spin

S^2

S**2 before annihilation = 2.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3352 16.6892 12.5063 21.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6035 -182.9002 -177.0041 12.7552 -7.4119 -4.2152

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Energies

Energy Value Units
SCF Done: -1518.75828708 Eh
Zero-point correction 0.383501 Eh
Thermal correction to Energy 0.410415 Eh
Thermal correction to Enthalpy 0.411359 Eh
Thermal correction to Gibbs Free Energy 0.324297 Eh
Sum of electronic and zero-point Energies -1518.374786 Eh
Sum of electronic and thermal Energies -1518.347872 Eh
Sum of electronic and thermal Enthalpies -1518.346928 Eh
Sum of electronic and thermal Free Energies -1518.433990 Eh

Spin

S^2

S**2 before annihilation = 2.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3352 16.6892 12.5063 21.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6035 -182.9002 -177.0040 12.7552 -7.4118 -4.2152

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