GENERAL INFO

Title: Ru_41a_1_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198670
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H19N6ORu
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: -1576.26353428 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9428 -1.6397 -9.4881 13.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2919 -184.5125 -183.1569 -4.2820 -13.8191 -3.9943

JOB |

Energies

Energy Value Units
SCF Done: -1576.26353428 Eh
Zero-point correction 0.412124 Eh
Thermal correction to Energy 0.439676 Eh
Thermal correction to Enthalpy 0.440620 Eh
Thermal correction to Gibbs Free Energy 0.354694 Eh
Sum of electronic and zero-point Energies -1575.851410 Eh
Sum of electronic and thermal Energies -1575.823858 Eh
Sum of electronic and thermal Enthalpies -1575.822914 Eh
Sum of electronic and thermal Free Energies -1575.908840 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9428 -1.6397 -9.4881 13.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2918 -184.5125 -183.1569 -4.2820 -13.8191 -3.9943

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