GENERAL INFO

Title: Ru_3a1_28_oxo5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198682
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17N3O5Ru
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 4

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: -1597.20565395 Eh

Spin

S^2

S**2 before annihilation = 3.7645

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4848 3.1495 4.2417 5.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5942 -143.6898 -240.4168 -2.8446 2.1593 24.2083

JOB |

Energies

Energy Value Units
SCF Done: -1597.20565395 Eh
Zero-point correction 0.374405 Eh
Thermal correction to Energy 0.402120 Eh
Thermal correction to Enthalpy 0.403064 Eh
Thermal correction to Gibbs Free Energy 0.313157 Eh
Sum of electronic and zero-point Energies -1596.831248 Eh
Sum of electronic and thermal Energies -1596.803534 Eh
Sum of electronic and thermal Enthalpies -1596.802590 Eh
Sum of electronic and thermal Free Energies -1596.892497 Eh

Spin

S^2

S**2 before annihilation = 3.7645

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4848 3.1495 4.2417 5.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5941 -143.6898 -240.4168 -2.8446 2.1593 24.2083

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