GENERAL INFO

Title: Mn_oct_desorbed_4_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199099
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H20MnN4O5
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: -1854.58065465 Eh

Spin

S^2

S**2 before annihilation = 3.7916

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 10.7082 21.8810 24.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7346 -181.6816 -273.1356 -0.0111 0.0076 55.2886

JOB |

Energies

Energy Value Units
SCF Done: -1854.58065465 Eh
Zero-point correction 0.443680 Eh
Thermal correction to Energy 0.476189 Eh
Thermal correction to Enthalpy 0.477134 Eh
Thermal correction to Gibbs Free Energy 0.376422 Eh
Sum of electronic and zero-point Energies -1854.136975 Eh
Sum of electronic and thermal Energies -1854.104465 Eh
Sum of electronic and thermal Enthalpies -1854.103521 Eh
Sum of electronic and thermal Free Energies -1854.204232 Eh

Spin

S^2

S**2 before annihilation = 3.7916

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 10.7082 21.8810 24.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7346 -181.6816 -273.1357 -0.0111 0.0076 55.2886

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