GENERAL INFO

Title: Mn_31a_26_oh4_HS-f_3e-1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199189
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H17MnN4O5
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: -1623.92874795 Eh

Spin

S^2

S**2 before annihilation = 3.8168

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5967 8.6271 0.4261 8.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3786 -149.8722 -219.5319 12.4262 -1.3763 4.0096

JOB |

Energies

Energy Value Units
SCF Done: -1623.92874795 Eh
Zero-point correction 0.373355 Eh
Thermal correction to Energy 0.401435 Eh
Thermal correction to Enthalpy 0.402379 Eh
Thermal correction to Gibbs Free Energy 0.312604 Eh
Sum of electronic and zero-point Energies -1623.555393 Eh
Sum of electronic and thermal Energies -1623.527313 Eh
Sum of electronic and thermal Enthalpies -1623.526369 Eh
Sum of electronic and thermal Free Energies -1623.616144 Eh

Spin

S^2

S**2 before annihilation = 3.8168

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5967 8.6271 0.4261 8.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3785 -149.8721 -219.5319 12.4262 -1.3763 4.0096

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