GENERAL INFO

Title: Mn_31a_20_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199138
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H20MnN5O3
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: -1682.45910035 Eh

Spin

S^2

S**2 before annihilation = 3.7950

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8780 9.8741 16.5452 20.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4266 -181.2270 -193.2693 35.8251 -5.9611 -15.8495

JOB |

Energies

Energy Value Units
SCF Done: -1682.45910035 Eh
Zero-point correction 0.430403 Eh
Thermal correction to Energy 0.459872 Eh
Thermal correction to Enthalpy 0.460816 Eh
Thermal correction to Gibbs Free Energy 0.367496 Eh
Sum of electronic and zero-point Energies -1682.028697 Eh
Sum of electronic and thermal Energies -1681.999229 Eh
Sum of electronic and thermal Enthalpies -1681.998284 Eh
Sum of electronic and thermal Free Energies -1682.091604 Eh

Spin

S^2

S**2 before annihilation = 3.7950

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8780 9.8741 16.5452 20.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4267 -181.2271 -193.2693 35.8251 -5.9611 -15.8495

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