GENERAL INFO

Title: /1Mn/E_o_h2o_v 1Mn_H2o_O_V
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194578
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H26MnN4O2
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: 3 3

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: -1022.13656479 Eh

Spin

S^2

S**2 before annihilation = 2.6818

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8622 -2.4279 1.6964 5.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7054 -72.4235 -95.2986 5.1110 3.5510 11.9389

JOB |

Energies

Energy Value Units
SCF Done: -1022.13656479 Eh
Zero-point correction 0.414973 Eh
Thermal correction to Energy 0.434796 Eh
Thermal correction to Enthalpy 0.435741 Eh
Thermal correction to Gibbs Free Energy 0.369497 Eh
Sum of electronic and zero-point Energies -1021.721592 Eh
Sum of electronic and thermal Energies -1021.701768 Eh
Sum of electronic and thermal Enthalpies -1021.700824 Eh
Sum of electronic and thermal Free Energies -1021.767068 Eh

Spin

S^2

S**2 before annihilation = 2.6818

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8622 -2.4279 1.6964 5.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7054 -72.4235 -95.2986 5.1110 3.5510 11.9389

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