GENERAL INFO

Title: Mn_32a_31_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199173
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H17MnN7O
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: 3 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: -1448.77362660 Eh

Spin

S^2

S**2 before annihilation = 2.6197

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5985 0.0002 0.1047 5.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4134 -63.4706 -139.5537 -0.0003 32.5891 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1448.77362660 Eh
Zero-point correction 0.372211 Eh
Thermal correction to Energy 0.396846 Eh
Thermal correction to Enthalpy 0.397791 Eh
Thermal correction to Gibbs Free Energy 0.317331 Eh
Sum of electronic and zero-point Energies -1448.401416 Eh
Sum of electronic and thermal Energies -1448.376780 Eh
Sum of electronic and thermal Enthalpies -1448.375836 Eh
Sum of electronic and thermal Free Energies -1448.456296 Eh

Spin

S^2

S**2 before annihilation = 2.6197

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5985 0.0002 0.1047 5.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4134 -63.4706 -139.5537 -0.0003 32.5890 0.0009

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