GENERAL INFO

Title: Mn_3a1_20_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199158
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H21MnN5O3
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: 2 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: -1682.91857981 Eh

Spin

S^2

S**2 before annihilation = 3.8137

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1397 14.0087 -8.2252 17.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0428 -124.8224 -184.5302 4.2654 -6.5476 6.6490

JOB |

Energies

Energy Value Units
SCF Done: -1682.91857981 Eh
Zero-point correction 0.441648 Eh
Thermal correction to Energy 0.471181 Eh
Thermal correction to Enthalpy 0.472126 Eh
Thermal correction to Gibbs Free Energy 0.379964 Eh
Sum of electronic and zero-point Energies -1682.476932 Eh
Sum of electronic and thermal Energies -1682.447398 Eh
Sum of electronic and thermal Enthalpies -1682.446454 Eh
Sum of electronic and thermal Free Energies -1682.538616 Eh

Spin

S^2

S**2 before annihilation = 3.8137

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1397 14.0087 -8.2252 17.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0428 -124.8224 -184.5302 4.2654 -6.5476 6.6490

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