GENERAL INFO

Title: Mn_31a_18_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199201
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H19MnN4O4
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: -1549.94924425 Eh

Spin

S^2

S**2 before annihilation = 3.8021

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5183 10.1460 6.4007 12.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9817 -179.9002 -167.6404 17.3479 0.8366 2.8699

JOB |

Energies

Energy Value Units
SCF Done: -1549.94924425 Eh
Zero-point correction 0.393606 Eh
Thermal correction to Energy 0.421101 Eh
Thermal correction to Enthalpy 0.422045 Eh
Thermal correction to Gibbs Free Energy 0.335005 Eh
Sum of electronic and zero-point Energies -1549.555639 Eh
Sum of electronic and thermal Energies -1549.528143 Eh
Sum of electronic and thermal Enthalpies -1549.527199 Eh
Sum of electronic and thermal Free Energies -1549.614239 Eh

Spin

S^2

S**2 before annihilation = 3.8021

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5183 10.1460 6.4007 12.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9817 -179.9002 -167.6404 17.3479 0.8366 2.8699

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