GENERAL INFO

Title: Mn-10-O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193542
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 23 H 21 Mn 1 N 5 O 1
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 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: -1341.90190579 Eh

Spin

S^2

S**2 before annihilation = 3.7858

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3247 0.0168 -10.6800 10.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3416 -92.0296 -142.8534 0.0492 5.9914 0.0672

JOB |

Energies

Energy Value Units
SCF Done: -1341.90190579 Eh
Zero-point correction 0.408504 Eh
Thermal correction to Energy 0.431971 Eh
Thermal correction to Enthalpy 0.432915 Eh
Thermal correction to Gibbs Free Energy 0.355229 Eh
Sum of electronic and zero-point Energies -1341.493401 Eh
Sum of electronic and thermal Energies -1341.469935 Eh
Sum of electronic and thermal Enthalpies -1341.468990 Eh
Sum of electronic and thermal Free Energies -1341.546677 Eh

Spin

S^2

S**2 before annihilation = 3.7858

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3247 0.0168 -10.6800 10.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3416 -92.0296 -142.8534 0.0492 5.9914 0.0672

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