GENERAL INFO

Title: Mn_31a_23_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199197
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H20MnN4O3
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: -1513.24290033 Eh

Spin

S^2

S**2 before annihilation = 3.8126

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7475 14.0577 7.3869 18.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5581 -147.6223 -156.2261 -1.6478 0.3632 -22.4694

JOB |

Energies

Energy Value Units
SCF Done: -1513.24290033 Eh
Zero-point correction 0.407469 Eh
Thermal correction to Energy 0.434870 Eh
Thermal correction to Enthalpy 0.435815 Eh
Thermal correction to Gibbs Free Energy 0.348434 Eh
Sum of electronic and zero-point Energies -1512.835431 Eh
Sum of electronic and thermal Energies -1512.808030 Eh
Sum of electronic and thermal Enthalpies -1512.807086 Eh
Sum of electronic and thermal Free Energies -1512.894467 Eh

Spin

S^2

S**2 before annihilation = 3.8126

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7475 14.0577 7.3869 18.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5582 -147.6222 -156.2261 -1.6478 0.3632 -22.4694

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