GENERAL INFO

Title: //tpssh_molsimps Mn_31a_20//tpssh_molsimps/Mn_31a_20 OOH//tpssh_molsimps/Mn_31a_20/OOH HS Mn_31a_20_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197189
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H21MnN5O4
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 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: -1758.24812484 Eh

Spin

S^2

S**2 before annihilation = 6.1230

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0624 8.1980 20.7052 22.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1700 -176.8332 -216.1398 25.3329 -11.8323 -23.4451

JOB |

Energies

Energy Value Units
SCF Done: -1758.24812484 Eh
Zero-point correction 0.442792 Eh
Thermal correction to Energy 0.475184 Eh
Thermal correction to Enthalpy 0.476128 Eh
Thermal correction to Gibbs Free Energy 0.375208 Eh
Sum of electronic and zero-point Energies -1757.805333 Eh
Sum of electronic and thermal Energies -1757.772941 Eh
Sum of electronic and thermal Enthalpies -1757.771997 Eh
Sum of electronic and thermal Free Energies -1757.872917 Eh

Spin

S^2

S**2 before annihilation = 6.1230

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0624 8.1980 20.7052 22.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1700 -176.8332 -216.1399 25.3329 -11.8323 -23.4451

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