GENERAL INFO

Title: Ru_41a_2_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198669
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H19N5ORu
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 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: -1559.62529268 Eh

Spin

S^2

S**2 before annihilation = 2.0109

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5109 -6.1305 -1.2284 13.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3817 -180.5800 -181.5609 24.5296 4.8034 -0.3838

JOB |

Energies

Energy Value Units
SCF Done: -1559.62529268 Eh
Zero-point correction 0.415142 Eh
Thermal correction to Energy 0.441875 Eh
Thermal correction to Enthalpy 0.442820 Eh
Thermal correction to Gibbs Free Energy 0.358261 Eh
Sum of electronic and zero-point Energies -1559.210151 Eh
Sum of electronic and thermal Energies -1559.183417 Eh
Sum of electronic and thermal Enthalpies -1559.182473 Eh
Sum of electronic and thermal Free Energies -1559.267032 Eh

Spin

S^2

S**2 before annihilation = 2.0109

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5109 -6.1305 -1.2284 13.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3817 -180.5800 -181.5610 24.5295 4.8035 -0.3838

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