GENERAL INFO

Title: Mn_31a_5_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199184
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H24MnN5O
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 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: -1572.42826110 Eh

Spin

S^2

S**2 before annihilation = 6.0579

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0634 0.8668 6.0893 6.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2997 -111.9180 -176.2388 2.1830 9.4312 2.7196

JOB |

Energies

Energy Value Units
SCF Done: -1572.42826110 Eh
Zero-point correction 0.472272 Eh
Thermal correction to Energy 0.502926 Eh
Thermal correction to Enthalpy 0.503870 Eh
Thermal correction to Gibbs Free Energy 0.406962 Eh
Sum of electronic and zero-point Energies -1571.955989 Eh
Sum of electronic and thermal Energies -1571.925335 Eh
Sum of electronic and thermal Enthalpies -1571.924391 Eh
Sum of electronic and thermal Free Energies -1572.021299 Eh

Spin

S^2

S**2 before annihilation = 6.0579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0634 0.8668 6.0893 6.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2997 -111.9180 -176.2388 2.1830 9.4312 2.7196

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