GENERAL INFO

Title: //tpssh_molsimps Mn_31a_1_//tpssh_molsimps/Mn_31a_1_ OOH//tpssh_molsimps/Mn_31a_1_/OOH HS Mn_31a_1_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197034
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H24MnN7O2
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: 2 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: -1833.24113574 Eh

Spin

S^2

S**2 before annihilation = 6.1454

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4412 -4.9364 -5.6650 8.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9105 -155.3174 -153.1549 -18.3228 -8.8897 -22.6975

JOB |

Energies

Energy Value Units
SCF Done: -1833.24113574 Eh
Zero-point correction 0.497482 Eh
Thermal correction to Energy 0.531938 Eh
Thermal correction to Enthalpy 0.532882 Eh
Thermal correction to Gibbs Free Energy 0.426593 Eh
Sum of electronic and zero-point Energies -1832.743654 Eh
Sum of electronic and thermal Energies -1832.709198 Eh
Sum of electronic and thermal Enthalpies -1832.708254 Eh
Sum of electronic and thermal Free Energies -1832.814543 Eh

Spin

S^2

S**2 before annihilation = 6.1454

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4412 -4.9364 -5.6649 8.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9105 -155.3174 -153.1549 -18.3228 -8.8897 -22.6975

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