GENERAL INFO

Title: Mn_31a_2_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199126
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H25MnN6O
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: 2 5

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: -1742.09802076 Eh

Spin

S^2

S**2 before annihilation = 6.0592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2300 4.9390 -1.2782 5.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7821 -167.7017 -141.2733 26.3210 -11.5886 12.1137

JOB |

Energies

Energy Value Units
SCF Done: -1742.09802076 Eh
Zero-point correction 0.507022 Eh
Thermal correction to Energy 0.539755 Eh
Thermal correction to Enthalpy 0.540699 Eh
Thermal correction to Gibbs Free Energy 0.439401 Eh
Sum of electronic and zero-point Energies -1741.590998 Eh
Sum of electronic and thermal Energies -1741.558265 Eh
Sum of electronic and thermal Enthalpies -1741.557321 Eh
Sum of electronic and thermal Free Energies -1741.658619 Eh

Spin

S^2

S**2 before annihilation = 6.0592

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2300 4.9390 -1.2782 5.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7821 -167.7017 -141.2733 26.3210 -11.5886 12.1137

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