GENERAL INFO

Title: Ru_31a_2_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198775
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H24N6ORu
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: -1731.41449544 Eh

Spin

S^2

S**2 before annihilation = 2.0111

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5321 3.9817 -1.1802 7.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9567 -174.6939 -141.6238 34.0308 -18.9206 24.0806

JOB |

Energies

Energy Value Units
SCF Done: -1731.41449544 Eh
Zero-point correction 0.497738 Eh
Thermal correction to Energy 0.529384 Eh
Thermal correction to Enthalpy 0.530328 Eh
Thermal correction to Gibbs Free Energy 0.432769 Eh
Sum of electronic and zero-point Energies -1730.916758 Eh
Sum of electronic and thermal Energies -1730.885111 Eh
Sum of electronic and thermal Enthalpies -1730.884167 Eh
Sum of electronic and thermal Free Energies -1730.981726 Eh

Spin

S^2

S**2 before annihilation = 2.0111

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5321 3.9817 -1.1802 7.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9568 -174.6939 -141.6238 34.0308 -18.9206 24.0806

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