GENERAL INFO

Title: TPSSH-Mn-12-doublewater-freqB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193490
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 30 H 26 Mn 2 N 6 O 4
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 8

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: -1996.03870782 Eh
Zero-point correction 0.519897 Eh
Thermal correction to Energy 0.557351 Eh
Thermal correction to Enthalpy 0.558295 Eh
Thermal correction to Gibbs Free Energy 0.447742 Eh
Sum of electronic and zero-point Energies -1995.518811 Eh
Sum of electronic and thermal Energies -1995.481357 Eh
Sum of electronic and thermal Enthalpies -1995.480413 Eh
Sum of electronic and thermal Free Energies -1995.590966 Eh

Spin

S^2

S**2 before annihilation = 15.8581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4231 -4.5042 -1.7034 5.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0168 -73.4856 -204.0842 -0.8479 7.5566 3.7038

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