GENERAL INFO

Title: Mn_3a1_27_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199109
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H14MnN4O5
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 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: -1469.81191691 Eh

Spin

S^2

S**2 before annihilation = 3.7930

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1084 -6.3688 6.8690 10.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2746 -159.2263 -218.6647 -15.6237 -8.0576 -18.2193

JOB |

Energies

Energy Value Units
SCF Done: -1469.81191691 Eh
Zero-point correction 0.315270 Eh
Thermal correction to Energy 0.340284 Eh
Thermal correction to Enthalpy 0.341228 Eh
Thermal correction to Gibbs Free Energy 0.257488 Eh
Sum of electronic and zero-point Energies -1469.496647 Eh
Sum of electronic and thermal Energies -1469.471633 Eh
Sum of electronic and thermal Enthalpies -1469.470689 Eh
Sum of electronic and thermal Free Energies -1469.554429 Eh

Spin

S^2

S**2 before annihilation = 3.7930

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1084 -6.3688 6.8690 10.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2746 -159.2263 -218.6647 -15.6237 -8.0576 -18.2193

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