GENERAL INFO

Title: bp86-Ru-9-OOH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193494
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 37 H 36 N 7 O 2 Ru 1
Calculation type: Single point Structure
Method(s): UBP86
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2059.15398480 Eh
Zero-point correction 0.647878 Eh
Thermal correction to Energy 0.691085 Eh
Thermal correction to Enthalpy 0.692029 Eh
Thermal correction to Gibbs Free Energy 0.570179 Eh
Sum of electronic and zero-point Energies -2058.506107 Eh
Sum of electronic and thermal Energies -2058.462900 Eh
Sum of electronic and thermal Enthalpies -2058.461956 Eh
Sum of electronic and thermal Free Energies -2058.583806 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5181 -7.7713 -3.4028 9.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1727 -150.9851 -203.8813 42.4449 7.0670 -12.8473

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