GENERAL INFO

Title: Mn_31a_23_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199196
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H20MnN4O3
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 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: -1513.44213952 Eh

Spin

S^2

S**2 before annihilation = 6.0574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6891 17.8691 10.6581 20.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3116 -182.3541 -173.4773 -9.8456 -2.2570 -26.5610

JOB |

Energies

Energy Value Units
SCF Done: -1513.44213952 Eh
Zero-point correction 0.403952 Eh
Thermal correction to Energy 0.432929 Eh
Thermal correction to Enthalpy 0.433873 Eh
Thermal correction to Gibbs Free Energy 0.340683 Eh
Sum of electronic and zero-point Energies -1513.038187 Eh
Sum of electronic and thermal Energies -1513.009210 Eh
Sum of electronic and thermal Enthalpies -1513.008266 Eh
Sum of electronic and thermal Free Energies -1513.101457 Eh

Spin

S^2

S**2 before annihilation = 6.0574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6891 17.8691 10.6581 20.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3116 -182.3540 -173.4773 -9.8456 -2.2570 -26.5610

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