GENERAL INFO

Title: Ru_31a_17_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198782
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H21N4O4Ru
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: 0 2

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: -1693.72730063 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8106 9.6007 10.4361 14.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7325 -240.9555 -208.2270 -7.8902 -6.3803 -10.8245

JOB |

Energies

Energy Value Units
SCF Done: -1693.72730063 Eh
Zero-point correction 0.438242 Eh
Thermal correction to Energy 0.468901 Eh
Thermal correction to Enthalpy 0.469845 Eh
Thermal correction to Gibbs Free Energy 0.375255 Eh
Sum of electronic and zero-point Energies -1693.289058 Eh
Sum of electronic and thermal Energies -1693.258400 Eh
Sum of electronic and thermal Enthalpies -1693.257455 Eh
Sum of electronic and thermal Free Energies -1693.352046 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8106 9.6007 10.4361 14.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7325 -240.9555 -208.2270 -7.8902 -6.3803 -10.8245

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