GENERAL INFO

Title: Mn_3a1_18_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199162
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H19MnN4O4
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: -1550.12593420 Eh

Spin

S^2

S**2 before annihilation = 6.0479

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7646 6.1397 -15.4173 17.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3964 -192.6158 -173.9112 -32.9320 1.2731 0.7266

JOB |

Energies

Energy Value Units
SCF Done: -1550.12593420 Eh
Zero-point correction 0.389080 Eh
Thermal correction to Energy 0.418637 Eh
Thermal correction to Enthalpy 0.419582 Eh
Thermal correction to Gibbs Free Energy 0.323540 Eh
Sum of electronic and zero-point Energies -1549.736854 Eh
Sum of electronic and thermal Energies -1549.707297 Eh
Sum of electronic and thermal Enthalpies -1549.706353 Eh
Sum of electronic and thermal Free Energies -1549.802394 Eh

Spin

S^2

S**2 before annihilation = 6.0479

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7646 6.1397 -15.4173 17.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3964 -192.6158 -173.9112 -32.9320 1.2731 0.7266

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