GENERAL INFO

Title: Mn_32a_35_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199167
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C15H10MnN5O5
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: 1 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: -1331.48014297 Eh

Spin

S^2

S**2 before annihilation = 3.8104

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6520 3.2924 1.0780 3.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9334 -106.4909 -189.1712 -26.9129 11.6866 -13.0072

JOB |

Energies

Energy Value Units
SCF Done: -1331.48014297 Eh
Zero-point correction 0.247717 Eh
Thermal correction to Energy 0.268539 Eh
Thermal correction to Enthalpy 0.269483 Eh
Thermal correction to Gibbs Free Energy 0.197629 Eh
Sum of electronic and zero-point Energies -1331.232426 Eh
Sum of electronic and thermal Energies -1331.211604 Eh
Sum of electronic and thermal Enthalpies -1331.210660 Eh
Sum of electronic and thermal Free Energies -1331.282514 Eh

Spin

S^2

S**2 before annihilation = 3.8104

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6520 3.2924 1.0780 3.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9333 -106.4908 -189.1712 -26.9129 11.6866 -13.0072

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