GENERAL INFO

Title: Mn_3a1_4_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199105
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H25MnN5O
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: 2 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: -1725.44751985 Eh

Spin

S^2

S**2 before annihilation = 3.7890

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 4.8771 9.5522 10.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0512 -115.8996 -169.5888 -0.0669 0.1994 1.5177

JOB |

Energies

Energy Value Units
SCF Done: -1725.44751985 Eh
Zero-point correction 0.510729 Eh
Thermal correction to Energy 0.542211 Eh
Thermal correction to Enthalpy 0.543155 Eh
Thermal correction to Gibbs Free Energy 0.445551 Eh
Sum of electronic and zero-point Energies -1724.936791 Eh
Sum of electronic and thermal Energies -1724.905309 Eh
Sum of electronic and thermal Enthalpies -1724.904364 Eh
Sum of electronic and thermal Free Energies -1725.001969 Eh

Spin

S^2

S**2 before annihilation = 3.7890

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 4.8771 9.5522 10.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0512 -115.8995 -169.5888 -0.0668 0.1994 1.5177

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