GENERAL INFO

Title: //tpssh_molsimps Mn_oct_desorbed_6_//tpssh_molsimps/Mn_oct_desorbed_6_ OOH//tpssh_molsimps/Mn_oct_desorbed_6_/OOH HS Mn_oct_desorbed_6_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197096
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H17MnN4O6
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: -1623.04827085 Eh

Spin

S^2

S**2 before annihilation = 6.1428

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5784 -13.0857 -16.3410 20.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5779 -240.4929 -158.6924 57.7369 1.0554 -5.2218

JOB |

Energies

Energy Value Units
SCF Done: -1623.04827085 Eh
Zero-point correction 0.362328 Eh
Thermal correction to Energy 0.392623 Eh
Thermal correction to Enthalpy 0.393567 Eh
Thermal correction to Gibbs Free Energy 0.297468 Eh
Sum of electronic and zero-point Energies -1622.685943 Eh
Sum of electronic and thermal Energies -1622.655648 Eh
Sum of electronic and thermal Enthalpies -1622.654703 Eh
Sum of electronic and thermal Free Energies -1622.750803 Eh

Spin

S^2

S**2 before annihilation = 6.1428

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5784 -13.0857 -16.3410 20.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5780 -240.4930 -158.6925 57.7370 1.0554 -5.2218

Report data Creative Commons License
This HTML file Creative Commons License