GENERAL INFO

Title: Mn_31a_5_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199183
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: 2 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: -1571.78039786 Eh

Spin

S^2

S**2 before annihilation = 3.7930

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0612 0.1834 8.1733 9.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7755 -101.6244 -184.3993 3.3701 7.9162 5.5949

JOB |

Energies

Energy Value Units
SCF Done: -1571.78039786 Eh
Zero-point correction 0.464784 Eh
Thermal correction to Energy 0.493516 Eh
Thermal correction to Enthalpy 0.494460 Eh
Thermal correction to Gibbs Free Energy 0.403941 Eh
Sum of electronic and zero-point Energies -1571.315613 Eh
Sum of electronic and thermal Energies -1571.286882 Eh
Sum of electronic and thermal Enthalpies -1571.285938 Eh
Sum of electronic and thermal Free Energies -1571.376457 Eh

Spin

S^2

S**2 before annihilation = 3.7930

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0612 0.1835 8.1733 9.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7756 -101.6245 -184.3993 3.3701 7.9162 5.5949

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