GENERAL INFO

Title: Ru_3a1_16_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198707
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H23N4O4Ru
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: -1847.38428361 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7474 12.6682 4.0783 13.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2923 -221.1192 -242.1063 1.2471 -8.2001 35.8962

JOB |

Energies

Energy Value Units
SCF Done: -1847.38428361 Eh
Zero-point correction 0.485112 Eh
Thermal correction to Energy 0.518456 Eh
Thermal correction to Enthalpy 0.519400 Eh
Thermal correction to Gibbs Free Energy 0.418499 Eh
Sum of electronic and zero-point Energies -1846.899172 Eh
Sum of electronic and thermal Energies -1846.865827 Eh
Sum of electronic and thermal Enthalpies -1846.864883 Eh
Sum of electronic and thermal Free Energies -1846.965784 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7474 12.6682 4.0783 13.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2923 -221.1192 -242.1063 1.2471 -8.2001 35.8962

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