GENERAL INFO

Title: Mn_32a_31_oh4_HSb-b_9e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199180
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H18MnN7O
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: 3 4

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: -1449.44764608 Eh

Spin

S^2

S**2 before annihilation = 3.8051

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8767 2.0756 -0.9971 6.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3484 -67.2806 -133.7486 -1.0447 -30.8501 -4.7192

JOB |

Energies

Energy Value Units
SCF Done: -1449.44764608 Eh
Zero-point correction 0.382756 Eh
Thermal correction to Energy 0.407200 Eh
Thermal correction to Enthalpy 0.408144 Eh
Thermal correction to Gibbs Free Energy 0.328632 Eh
Sum of electronic and zero-point Energies -1449.064890 Eh
Sum of electronic and thermal Energies -1449.040446 Eh
Sum of electronic and thermal Enthalpies -1449.039502 Eh
Sum of electronic and thermal Free Energies -1449.119014 Eh

Spin

S^2

S**2 before annihilation = 3.8051

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8767 2.0756 -0.9971 6.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3483 -67.2805 -133.7485 -1.0447 -30.8502 -4.7192

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