GENERAL INFO

Title: Mn_3a1_21_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199117
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18MnN5O3
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: 1 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: -1528.80092211 Eh

Spin

S^2

S**2 before annihilation = 3.7932

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0167 15.9083 11.9008 21.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1456 -169.7573 -156.8204 -5.2380 -1.3528 4.5400

JOB |

Energies

Energy Value Units
SCF Done: -1528.80092211 Eh
Zero-point correction 0.383700 Eh
Thermal correction to Energy 0.410430 Eh
Thermal correction to Enthalpy 0.411374 Eh
Thermal correction to Gibbs Free Energy 0.325245 Eh
Sum of electronic and zero-point Energies -1528.417222 Eh
Sum of electronic and thermal Energies -1528.390492 Eh
Sum of electronic and thermal Enthalpies -1528.389548 Eh
Sum of electronic and thermal Free Energies -1528.475677 Eh

Spin

S^2

S**2 before annihilation = 3.7932

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0167 15.9083 11.9008 21.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1456 -169.7572 -156.8204 -5.2380 -1.3528 4.5400

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