GENERAL INFO

Title: Mn_N-PCo3-EvacIII-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194675
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co3MnO69P2W18
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -9 14

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -7640.25557261 Eh

Spin

S^2

S**2 before annihilation = 48.8112

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1685 0.6684 0.0004 4.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-1907.4171 -1323.4052 -1373.6951 -20.7086 0.0035 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -7640.25557261 Eh
Zero-point correction 0.281193 Eh
Thermal correction to Energy 0.388551 Eh
Thermal correction to Enthalpy 0.389495 Eh
Thermal correction to Gibbs Free Energy 0.148049 Eh
Sum of electronic and zero-point Energies -7639.974380 Eh
Sum of electronic and thermal Energies -7639.867022 Eh
Sum of electronic and thermal Enthalpies -7639.866077 Eh
Sum of electronic and thermal Free Energies -7640.107523 Eh

Spin

S^2

S**2 before annihilation = 48.8112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1685 0.6684 0.0004 4.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-1907.4171 -1323.4052 -1373.6951 -20.7086 0.0035 -0.0034

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