GENERAL INFO

Title: Ru_41a_1_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198671
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H18N6ORu
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: -1575.63355489 Eh

Spin

S^2

S**2 before annihilation = 2.0109

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6676 6.9954 7.4262 15.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6562 -179.1149 -179.2699 12.2006 13.0920 1.1435

JOB |

Energies

Energy Value Units
SCF Done: -1575.63355489 Eh
Zero-point correction 0.402621 Eh
Thermal correction to Energy 0.429223 Eh
Thermal correction to Enthalpy 0.430167 Eh
Thermal correction to Gibbs Free Energy 0.346060 Eh
Sum of electronic and zero-point Energies -1575.230934 Eh
Sum of electronic and thermal Energies -1575.204332 Eh
Sum of electronic and thermal Enthalpies -1575.203388 Eh
Sum of electronic and thermal Free Energies -1575.287495 Eh

Spin

S^2

S**2 before annihilation = 2.0109

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6676 6.9954 7.4262 15.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6562 -179.1149 -179.2699 12.2006 13.0920 1.1435

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