GENERAL INFO

Title: Mn_oct_desorbed_5_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199147
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H18MnN4O5
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: 0 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: -1700.92036884 Eh

Spin

S^2

S**2 before annihilation = 3.7912

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2031 -11.2052 23.9145 27.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7546 -246.8290 -188.3455 28.8892 -12.4851 8.3502

JOB |

Energies

Energy Value Units
SCF Done: -1700.92036884 Eh
Zero-point correction 0.397079 Eh
Thermal correction to Energy 0.426823 Eh
Thermal correction to Enthalpy 0.427767 Eh
Thermal correction to Gibbs Free Energy 0.334527 Eh
Sum of electronic and zero-point Energies -1700.523290 Eh
Sum of electronic and thermal Energies -1700.493546 Eh
Sum of electronic and thermal Enthalpies -1700.492602 Eh
Sum of electronic and thermal Free Energies -1700.585842 Eh

Spin

S^2

S**2 before annihilation = 3.7912

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2031 -11.2052 23.9145 27.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7547 -246.8290 -188.3455 28.8892 -12.4851 8.3502

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