GENERAL INFO

Title: Mn_31a_16_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199145
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H23MnN4O4
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 5

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: -1857.43182512 Eh

Spin

S^2

S**2 before annihilation = 6.0523

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6654 12.9280 11.0843 17.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5081 -240.5394 -245.7686 4.6707 -4.3938 -12.6660

JOB |

Energies

Energy Value Units
SCF Done: -1857.43182512 Eh
Zero-point correction 0.482049 Eh
Thermal correction to Energy 0.516849 Eh
Thermal correction to Enthalpy 0.517793 Eh
Thermal correction to Gibbs Free Energy 0.410700 Eh
Sum of electronic and zero-point Energies -1856.949776 Eh
Sum of electronic and thermal Energies -1856.914976 Eh
Sum of electronic and thermal Enthalpies -1856.914032 Eh
Sum of electronic and thermal Free Energies -1857.021125 Eh

Spin

S^2

S**2 before annihilation = 6.0523

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6654 12.9280 11.0843 17.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5081 -240.5394 -245.7686 4.6706 -4.3938 -12.6660

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