GENERAL INFO

Title: Mn_3a1_18_O5_anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199160
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18MnN4O4
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 3

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: -1549.28291253 Eh

Spin

S^2

S**2 before annihilation = 2.9585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9047 8.1753 20.3253 24.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6820 -144.0053 -154.5553 22.3395 3.8000 -3.6813

JOB |

Energies

Energy Value Units
SCF Done: -1549.28291253 Eh
Zero-point correction 0.381803 Eh
Thermal correction to Energy 0.409047 Eh
Thermal correction to Enthalpy 0.409991 Eh
Thermal correction to Gibbs Free Energy 0.323160 Eh
Sum of electronic and zero-point Energies -1548.901110 Eh
Sum of electronic and thermal Energies -1548.873866 Eh
Sum of electronic and thermal Enthalpies -1548.872922 Eh
Sum of electronic and thermal Free Energies -1548.959752 Eh

Spin

S^2

S**2 before annihilation = 2.9585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9048 8.1753 20.3253 24.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6819 -144.0053 -154.5552 22.3395 3.7999 -3.6813

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