GENERAL INFO

Title: Mn_3a1_19_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199121
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H19MnN6O3
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: 1 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: -1698.46733067 Eh

Spin

S^2

S**2 before annihilation = 3.7977

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 22.1580 1.1259 22.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4388 -143.9888 -200.6777 -0.0100 0.0003 12.0948

JOB |

Energies

Energy Value Units
SCF Done: -1698.46733067 Eh
Zero-point correction 0.417279 Eh
Thermal correction to Energy 0.446838 Eh
Thermal correction to Enthalpy 0.447782 Eh
Thermal correction to Gibbs Free Energy 0.354151 Eh
Sum of electronic and zero-point Energies -1698.050052 Eh
Sum of electronic and thermal Energies -1698.020493 Eh
Sum of electronic and thermal Enthalpies -1698.019549 Eh
Sum of electronic and thermal Free Energies -1698.113180 Eh

Spin

S^2

S**2 before annihilation = 3.7977

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 22.1580 1.1260 22.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4388 -143.9888 -200.6778 -0.0099 0.0003 12.0948

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