GENERAL INFO

Title: Ru_31a_3_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198757
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H22N6ORu
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 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: -1577.75424354 Eh

Spin

S^2

S**2 before annihilation = 2.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8578 -1.3345 5.3975 6.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4875 -106.6097 -187.4972 8.0849 9.8657 5.3554

JOB |

Energies

Energy Value Units
SCF Done: -1577.75424354 Eh
Zero-point correction 0.451009 Eh
Thermal correction to Energy 0.480062 Eh
Thermal correction to Enthalpy 0.481007 Eh
Thermal correction to Gibbs Free Energy 0.389070 Eh
Sum of electronic and zero-point Energies -1577.303235 Eh
Sum of electronic and thermal Energies -1577.274181 Eh
Sum of electronic and thermal Enthalpies -1577.273237 Eh
Sum of electronic and thermal Free Energies -1577.365174 Eh

Spin

S^2

S**2 before annihilation = 2.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8578 -1.3345 5.3975 6.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4876 -106.6096 -187.4972 8.0849 9.8657 5.3554

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