GENERAL INFO

Title: Ru_31a_11_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198796
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H21N4O3Ru
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: -1580.33359279 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5718 -2.4602 10.3238 10.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9773 -202.1954 -202.7238 -3.5399 5.3072 10.5483

JOB |

Energies

Energy Value Units
SCF Done: -1580.33359279 Eh
Zero-point correction 0.427006 Eh
Thermal correction to Energy 0.456254 Eh
Thermal correction to Enthalpy 0.457199 Eh
Thermal correction to Gibbs Free Energy 0.365023 Eh
Sum of electronic and zero-point Energies -1579.906587 Eh
Sum of electronic and thermal Energies -1579.877338 Eh
Sum of electronic and thermal Enthalpies -1579.876394 Eh
Sum of electronic and thermal Free Energies -1579.968570 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5718 -2.4602 10.3238 10.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9773 -202.1954 -202.7238 -3.5399 5.3072 10.5483

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