GENERAL INFO

Title: Mn_31a_25_OH_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199192
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H16MnN5O5
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 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: -1640.13118300 Eh

Spin

S^2

S**2 before annihilation = 6.0656

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7847 19.0708 -1.5030 21.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2819 -171.3897 -251.3950 4.9914 1.9983 15.7271

JOB |

Energies

Energy Value Units
SCF Done: -1640.13118300 Eh
Zero-point correction 0.357978 Eh
Thermal correction to Energy 0.387356 Eh
Thermal correction to Enthalpy 0.388300 Eh
Thermal correction to Gibbs Free Energy 0.293515 Eh
Sum of electronic and zero-point Energies -1639.773205 Eh
Sum of electronic and thermal Energies -1639.743827 Eh
Sum of electronic and thermal Enthalpies -1639.742883 Eh
Sum of electronic and thermal Free Energies -1639.837668 Eh

Spin

S^2

S**2 before annihilation = 6.0656

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7847 19.0708 -1.5030 21.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2819 -171.3897 -251.3950 4.9914 1.9983 15.7271

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