GENERAL INFO

Title: Mn_32a_31_oh4_HSb-b_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199179
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H18MnN7O
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: 3 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: -1449.44764603 Eh

Spin

S^2

S**2 before annihilation = 3.8051

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8724 2.0766 -0.9978 6.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3513 -67.2778 -133.7479 -1.0436 -30.8603 -4.7180

JOB |

Energies

Energy Value Units
SCF Done: -1449.44764603 Eh
Zero-point correction 0.382755 Eh
Thermal correction to Energy 0.407200 Eh
Thermal correction to Enthalpy 0.408145 Eh
Thermal correction to Gibbs Free Energy 0.328633 Eh
Sum of electronic and zero-point Energies -1449.064891 Eh
Sum of electronic and thermal Energies -1449.040446 Eh
Sum of electronic and thermal Enthalpies -1449.039501 Eh
Sum of electronic and thermal Free Energies -1449.119013 Eh

Spin

S^2

S**2 before annihilation = 3.8051

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8724 2.0766 -0.9978 6.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3513 -67.2778 -133.7480 -1.0436 -30.8603 -4.7180

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