GENERAL INFO

Title: Ru_31a_7_oh4_LSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198749
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H21N6O3Ru
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: -1765.84356031 Eh

Spin

S^2

S**2 before annihilation = 2.0134

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1191 4.0734 -7.3824 9.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9474 -173.6763 -198.8491 -5.7465 -21.7481 6.3681

JOB |

Energies

Energy Value Units
SCF Done: -1765.84356031 Eh
Zero-point correction 0.449385 Eh
Thermal correction to Energy 0.481073 Eh
Thermal correction to Enthalpy 0.482017 Eh
Thermal correction to Gibbs Free Energy 0.383562 Eh
Sum of electronic and zero-point Energies -1765.394175 Eh
Sum of electronic and thermal Energies -1765.362487 Eh
Sum of electronic and thermal Enthalpies -1765.361543 Eh
Sum of electronic and thermal Free Energies -1765.459998 Eh

Spin

S^2

S**2 before annihilation = 2.0134

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1191 4.0734 -7.3824 9.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9474 -173.6762 -198.8491 -5.7466 -21.7481 6.3681

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