GENERAL INFO

Title: Mn_3a1_23_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199113
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H19MnN4O3
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: -1512.79471519 Eh

Spin

S^2

S**2 before annihilation = 3.7905

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6923 13.6101 9.7904 18.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6487 -173.4299 -153.1066 0.3826 2.9125 5.7275

JOB |

Energies

Energy Value Units
SCF Done: -1512.79471519 Eh
Zero-point correction 0.396107 Eh
Thermal correction to Energy 0.423017 Eh
Thermal correction to Enthalpy 0.423961 Eh
Thermal correction to Gibbs Free Energy 0.337086 Eh
Sum of electronic and zero-point Energies -1512.398608 Eh
Sum of electronic and thermal Energies -1512.371699 Eh
Sum of electronic and thermal Enthalpies -1512.370754 Eh
Sum of electronic and thermal Free Energies -1512.457629 Eh

Spin

S^2

S**2 before annihilation = 3.7905

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6923 13.6101 9.7904 18.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6487 -173.4299 -153.1066 0.3826 2.9125 5.7275

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