GENERAL INFO

Title: Mn-10-O-dispbff
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193541
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 23 H 21 Mn 1 N 5 O 1
Calculation type: Geometry optimization TS
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: -1341.67243943 Eh

Spin

S^2

S**2 before annihilation = 2.4329

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8164 0.1093 5.7618 5.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5729 -72.2771 -120.2572 0.8523 7.7652 -0.3493

JOB |

Energies

Energy Value Units
SCF Done: -1341.67243943 Eh
Zero-point correction 0.408275 Eh
Thermal correction to Energy 0.431898 Eh
Thermal correction to Enthalpy 0.432842 Eh
Thermal correction to Gibbs Free Energy 0.355330 Eh
Sum of electronic and zero-point Energies -1341.264164 Eh
Sum of electronic and thermal Energies -1341.240542 Eh
Sum of electronic and thermal Enthalpies -1341.239598 Eh
Sum of electronic and thermal Free Energies -1341.317109 Eh

Spin

S^2

S**2 before annihilation = 2.4329

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8164 0.1093 5.7619 5.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5729 -72.2771 -120.2572 0.8523 7.7652 -0.3493

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