GENERAL INFO

Title: Mn_32a_34_O5-b_3e-1-b_1e-1-b_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199169
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: -1389.79258530 Eh

Spin

S^2

S**2 before annihilation = 2.5286

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8997 12.4924 4.2523 14.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4908 -135.1919 -127.2393 -0.0553 30.0720 -9.8327

JOB |

Energies

Energy Value Units
SCF Done: -1389.79258530 Eh
Zero-point correction 0.304011 Eh
Thermal correction to Energy 0.326537 Eh
Thermal correction to Enthalpy 0.327482 Eh
Thermal correction to Gibbs Free Energy 0.251346 Eh
Sum of electronic and zero-point Energies -1389.488574 Eh
Sum of electronic and thermal Energies -1389.466048 Eh
Sum of electronic and thermal Enthalpies -1389.465104 Eh
Sum of electronic and thermal Free Energies -1389.541240 Eh

Spin

S^2

S**2 before annihilation = 2.5286

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8997 12.4924 4.2523 14.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4908 -135.1920 -127.2393 -0.0553 30.0720 -9.8327

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