GENERAL INFO

Title: Ru_3a1_2_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198699
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H25N6ORu
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: 2 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: -1732.06052290 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6361 3.9219 9.6777 11.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9510 -139.1382 -166.9956 1.2558 -5.7999 -0.5501

JOB |

Energies

Energy Value Units
SCF Done: -1732.06052290 Eh
Zero-point correction 0.508948 Eh
Thermal correction to Energy 0.540704 Eh
Thermal correction to Enthalpy 0.541649 Eh
Thermal correction to Gibbs Free Energy 0.444186 Eh
Sum of electronic and zero-point Energies -1731.551575 Eh
Sum of electronic and thermal Energies -1731.519819 Eh
Sum of electronic and thermal Enthalpies -1731.518874 Eh
Sum of electronic and thermal Free Energies -1731.616337 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6361 3.9219 9.6777 11.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9510 -139.1382 -166.9956 1.2558 -5.7999 -0.5501

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