GENERAL INFO

Title: Mn_3a1_28_oh4_HSb-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199154
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: 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: -1607.92090437 Eh

Spin

S^2

S**2 before annihilation = 3.8138

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1611 3.3049 3.2935 4.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3475 -162.4482 -204.8820 0.9616 3.0674 27.9418

JOB |

Energies

Energy Value Units
SCF Done: -1607.92090437 Eh
Zero-point correction 0.385706 Eh
Thermal correction to Energy 0.413999 Eh
Thermal correction to Enthalpy 0.414943 Eh
Thermal correction to Gibbs Free Energy 0.324937 Eh
Sum of electronic and zero-point Energies -1607.535199 Eh
Sum of electronic and thermal Energies -1607.506906 Eh
Sum of electronic and thermal Enthalpies -1607.505961 Eh
Sum of electronic and thermal Free Energies -1607.595968 Eh

Spin

S^2

S**2 before annihilation = 3.8138

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1611 3.3049 3.2935 4.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3475 -162.4481 -204.8820 0.9616 3.0674 27.9418

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