GENERAL INFO

Title: Mn_32a_35_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199165
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C15H9MnN5O5
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: 0 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: -1331.02714230 Eh

Spin

S^2

S**2 before annihilation = 3.7939

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9238 8.9389 -1.9411 9.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1785 -129.5889 -206.1778 -29.1827 14.2218 -6.3726

JOB |

Energies

Energy Value Units
SCF Done: -1331.02714230 Eh
Zero-point correction 0.236259 Eh
Thermal correction to Energy 0.256922 Eh
Thermal correction to Enthalpy 0.257866 Eh
Thermal correction to Gibbs Free Energy 0.185220 Eh
Sum of electronic and zero-point Energies -1330.790884 Eh
Sum of electronic and thermal Energies -1330.770221 Eh
Sum of electronic and thermal Enthalpies -1330.769276 Eh
Sum of electronic and thermal Free Energies -1330.841923 Eh

Spin

S^2

S**2 before annihilation = 3.7939

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9238 8.9389 -1.9411 9.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1785 -129.5889 -206.1778 -29.1827 14.2219 -6.3726

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