GENERAL INFO

Title: Mn_3a1_20_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199156
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H20MnN5O3
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 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: -1682.46220808 Eh

Spin

S^2

S**2 before annihilation = 3.7929

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9602 -8.2753 -14.3692 17.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1616 -190.4132 -167.8418 -14.3040 -1.2355 3.6420

JOB |

Energies

Energy Value Units
SCF Done: -1682.46220808 Eh
Zero-point correction 0.429947 Eh
Thermal correction to Energy 0.459562 Eh
Thermal correction to Enthalpy 0.460506 Eh
Thermal correction to Gibbs Free Energy 0.367220 Eh
Sum of electronic and zero-point Energies -1682.032261 Eh
Sum of electronic and thermal Energies -1682.002646 Eh
Sum of electronic and thermal Enthalpies -1682.001702 Eh
Sum of electronic and thermal Free Energies -1682.094988 Eh

Spin

S^2

S**2 before annihilation = 3.7929

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9602 -8.2753 -14.3692 17.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1615 -190.4132 -167.8418 -14.3040 -1.2355 3.6421

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