GENERAL INFO

Title: Mn_32a_34_O5-b_3e-1-b_1e-1-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199168
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C19H13MnN6O3
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 3

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: -1389.79248692 Eh

Spin

S^2

S**2 before annihilation = 2.4925

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4579 12.6901 1.7460 13.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2685 -138.8218 -123.5547 9.8461 29.1392 -1.9119

JOB |

Energies

Energy Value Units
SCF Done: -1389.79248692 Eh
Zero-point correction 0.303803 Eh
Thermal correction to Energy 0.326392 Eh
Thermal correction to Enthalpy 0.327336 Eh
Thermal correction to Gibbs Free Energy 0.250979 Eh
Sum of electronic and zero-point Energies -1389.488684 Eh
Sum of electronic and thermal Energies -1389.466095 Eh
Sum of electronic and thermal Enthalpies -1389.465151 Eh
Sum of electronic and thermal Free Energies -1389.541508 Eh

Spin

S^2

S**2 before annihilation = 2.4925

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4579 12.6901 1.7460 13.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2685 -138.8218 -123.5547 9.8461 29.1392 -1.9119

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