GENERAL INFO

Title: Mn_oct_desorbed_2_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199101
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H19MnN5O5
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 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: -1870.58643213 Eh

Spin

S^2

S**2 before annihilation = 3.7938

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9688 10.9305 23.6355 26.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1947 -191.8836 -264.1576 3.3014 -0.9636 58.4302

JOB |

Energies

Energy Value Units
SCF Done: -1870.58643213 Eh
Zero-point correction 0.430713 Eh
Thermal correction to Energy 0.463226 Eh
Thermal correction to Enthalpy 0.464170 Eh
Thermal correction to Gibbs Free Energy 0.363417 Eh
Sum of electronic and zero-point Energies -1870.155719 Eh
Sum of electronic and thermal Energies -1870.123206 Eh
Sum of electronic and thermal Enthalpies -1870.122262 Eh
Sum of electronic and thermal Free Energies -1870.223015 Eh

Spin

S^2

S**2 before annihilation = 3.7938

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9688 10.9305 23.6356 26.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1947 -191.8836 -264.1576 3.3014 -0.9635 58.4301

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