GENERAL INFO

Title: Ru_31a_20_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198773
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H20N5O3Ru
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: -1672.41876302 Eh

Spin

S^2

S**2 before annihilation = 2.0110

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8141 9.8127 18.4092 21.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0128 -184.3599 -206.6485 29.5360 -13.0159 -18.1685

JOB |

Energies

Energy Value Units
SCF Done: -1672.41876302 Eh
Zero-point correction 0.429782 Eh
Thermal correction to Energy 0.459536 Eh
Thermal correction to Enthalpy 0.460480 Eh
Thermal correction to Gibbs Free Energy 0.366187 Eh
Sum of electronic and zero-point Energies -1671.988981 Eh
Sum of electronic and thermal Energies -1671.959227 Eh
Sum of electronic and thermal Enthalpies -1671.958283 Eh
Sum of electronic and thermal Free Energies -1672.052576 Eh

Spin

S^2

S**2 before annihilation = 2.0110

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8141 9.8127 18.4093 21.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0127 -184.3598 -206.6483 29.5360 -13.0159 -18.1685

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