GENERAL INFO

Title: Mn_3a1_28_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199152
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H18MnN3O5
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 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: -1608.11654062 Eh

Spin

S^2

S**2 before annihilation = 6.0620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8797 -1.7396 1.0753 2.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2279 -186.5938 -242.4939 2.9254 4.2903 33.5981

JOB |

Energies

Energy Value Units
SCF Done: -1608.11654062 Eh
Zero-point correction 0.383689 Eh
Thermal correction to Energy 0.412986 Eh
Thermal correction to Enthalpy 0.413930 Eh
Thermal correction to Gibbs Free Energy 0.319971 Eh
Sum of electronic and zero-point Energies -1607.732852 Eh
Sum of electronic and thermal Energies -1607.703555 Eh
Sum of electronic and thermal Enthalpies -1607.702611 Eh
Sum of electronic and thermal Free Energies -1607.796570 Eh

Spin

S^2

S**2 before annihilation = 6.0620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8797 -1.7396 1.0753 2.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2278 -186.5937 -242.4939 2.9254 4.2903 33.5981

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