GENERAL INFO

Title: Mn_31a_24_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199132
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H17MnN4O3
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: -1359.13143676 Eh

Spin

S^2

S**2 before annihilation = 3.7932

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3666 12.4668 13.2322 18.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8686 -149.4168 -157.9317 -8.0630 -3.4161 -6.4616

JOB |

Energies

Energy Value Units
SCF Done: -1359.13143676 Eh
Zero-point correction 0.349789 Eh
Thermal correction to Energy 0.374025 Eh
Thermal correction to Enthalpy 0.374969 Eh
Thermal correction to Gibbs Free Energy 0.293957 Eh
Sum of electronic and zero-point Energies -1358.781647 Eh
Sum of electronic and thermal Energies -1358.757412 Eh
Sum of electronic and thermal Enthalpies -1358.756467 Eh
Sum of electronic and thermal Free Energies -1358.837479 Eh

Spin

S^2

S**2 before annihilation = 3.7932

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3666 12.4668 13.2322 18.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8686 -149.4167 -157.9316 -8.0630 -3.4161 -6.4616

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