GENERAL INFO

Title: Mn_3a1_28_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199150
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17MnN3O5
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: 1 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: -1607.24982047 Eh

Spin

S^2

S**2 before annihilation = 2.2952

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 3.3334 5.6180 6.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0206 -158.1390 -207.4800 -0.0042 0.0002 25.4173

JOB |

Energies

Energy Value Units
SCF Done: -1607.24982047 Eh
Zero-point correction 0.375618 Eh
Thermal correction to Energy 0.402842 Eh
Thermal correction to Enthalpy 0.403786 Eh
Thermal correction to Gibbs Free Energy 0.316206 Eh
Sum of electronic and zero-point Energies -1606.874202 Eh
Sum of electronic and thermal Energies -1606.846978 Eh
Sum of electronic and thermal Enthalpies -1606.846034 Eh
Sum of electronic and thermal Free Energies -1606.933614 Eh

Spin

S^2

S**2 before annihilation = 2.2952

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 3.3334 5.6180 6.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0206 -158.1391 -207.4801 -0.0043 0.0002 25.4172

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