GENERAL INFO

Title: Mn_3a1_7_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199103
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H20MnN6O3
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: -1775.42345447 Eh

Spin

S^2

S**2 before annihilation = 3.7997

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 11.6985 11.0042 16.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5693 -187.8440 -229.6401 -0.0010 0.0025 7.4820

JOB |

Energies

Energy Value Units
SCF Done: -1775.42345447 Eh
Zero-point correction 0.438778 Eh
Thermal correction to Energy 0.469632 Eh
Thermal correction to Enthalpy 0.470576 Eh
Thermal correction to Gibbs Free Energy 0.373706 Eh
Sum of electronic and zero-point Energies -1774.984676 Eh
Sum of electronic and thermal Energies -1774.953823 Eh
Sum of electronic and thermal Enthalpies -1774.952879 Eh
Sum of electronic and thermal Free Energies -1775.049748 Eh

Spin

S^2

S**2 before annihilation = 3.7997

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 11.6985 11.0042 16.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5693 -187.8440 -229.6400 -0.0010 0.0025 7.4820

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