GENERAL INFO

Title: Mn_32a_34_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199172
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C19H14MnN6O3
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: -1390.46529641 Eh

Spin

S^2

S**2 before annihilation = 3.8068

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5756 15.3922 3.8160 16.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5901 -137.7885 -124.2537 5.1090 31.3848 -17.4089

JOB |

Energies

Energy Value Units
SCF Done: -1390.46529641 Eh
Zero-point correction 0.315406 Eh
Thermal correction to Energy 0.338354 Eh
Thermal correction to Enthalpy 0.339298 Eh
Thermal correction to Gibbs Free Energy 0.262721 Eh
Sum of electronic and zero-point Energies -1390.149890 Eh
Sum of electronic and thermal Energies -1390.126943 Eh
Sum of electronic and thermal Enthalpies -1390.125999 Eh
Sum of electronic and thermal Free Energies -1390.202576 Eh

Spin

S^2

S**2 before annihilation = 3.8068

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5756 15.3922 3.8160 16.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5902 -137.7885 -124.2537 5.1090 31.3848 -17.4089

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