GENERAL INFO

Title: Mn_31a_16_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199144
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H22MnN4O4
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: -1856.80148843 Eh

Spin

S^2

S**2 before annihilation = 3.7929

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8651 15.8905 9.4212 18.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1292 -236.5334 -241.8159 2.1548 -5.3721 -19.1059

JOB |

Energies

Energy Value Units
SCF Done: -1856.80148843 Eh
Zero-point correction 0.475029 Eh
Thermal correction to Energy 0.507596 Eh
Thermal correction to Enthalpy 0.508541 Eh
Thermal correction to Gibbs Free Energy 0.408475 Eh
Sum of electronic and zero-point Energies -1856.326459 Eh
Sum of electronic and thermal Energies -1856.293892 Eh
Sum of electronic and thermal Enthalpies -1856.292948 Eh
Sum of electronic and thermal Free Energies -1856.393013 Eh

Spin

S^2

S**2 before annihilation = 3.7929

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8651 15.8905 9.4212 18.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1292 -236.5334 -241.8159 2.1548 -5.3721 -19.1059

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