GENERAL INFO

Title: Mn_3a1_18_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199161
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18MnN4O4
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: -1549.47943035 Eh

Spin

S^2

S**2 before annihilation = 3.7917

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5926 6.2292 17.8971 20.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2169 -173.0819 -182.0367 41.9777 7.0827 -6.7666

JOB |

Energies

Energy Value Units
SCF Done: -1549.47943035 Eh
Zero-point correction 0.381720 Eh
Thermal correction to Energy 0.408930 Eh
Thermal correction to Enthalpy 0.409874 Eh
Thermal correction to Gibbs Free Energy 0.322374 Eh
Sum of electronic and zero-point Energies -1549.097711 Eh
Sum of electronic and thermal Energies -1549.070500 Eh
Sum of electronic and thermal Enthalpies -1549.069556 Eh
Sum of electronic and thermal Free Energies -1549.157056 Eh

Spin

S^2

S**2 before annihilation = 3.7917

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5926 6.2292 17.8971 20.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2169 -173.0819 -182.0366 41.9777 7.0827 -6.7666

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