GENERAL INFO

Title: Mn_31a_5_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199182
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H23MnN5O
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: 3 3

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: -1571.54787335 Eh

Spin

S^2

S**2 before annihilation = 2.7112

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5344 0.3914 3.8006 7.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8012 -80.7931 -161.6066 2.0703 6.6438 5.8153

JOB |

Energies

Energy Value Units
SCF Done: -1571.54787335 Eh
Zero-point correction 0.464813 Eh
Thermal correction to Energy 0.493457 Eh
Thermal correction to Enthalpy 0.494401 Eh
Thermal correction to Gibbs Free Energy 0.405351 Eh
Sum of electronic and zero-point Energies -1571.083060 Eh
Sum of electronic and thermal Energies -1571.054416 Eh
Sum of electronic and thermal Enthalpies -1571.053472 Eh
Sum of electronic and thermal Free Energies -1571.142523 Eh

Spin

S^2

S**2 before annihilation = 2.7112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5344 0.3914 3.8006 7.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8012 -80.7931 -161.6066 2.0703 6.6438 5.8153

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