GENERAL INFO

Title: Mn_32a_31_O-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199174
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H17MnN7O
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: -1449.00979316 Eh

Spin

S^2

S**2 before annihilation = 3.7908

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1351 0.6374 4.8635 7.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7473 -84.7408 -159.7503 0.7926 33.0533 2.9114

JOB |

Energies

Energy Value Units
SCF Done: -1449.00979316 Eh
Zero-point correction 0.372531 Eh
Thermal correction to Energy 0.396992 Eh
Thermal correction to Enthalpy 0.397936 Eh
Thermal correction to Gibbs Free Energy 0.317583 Eh
Sum of electronic and zero-point Energies -1448.637262 Eh
Sum of electronic and thermal Energies -1448.612801 Eh
Sum of electronic and thermal Enthalpies -1448.611857 Eh
Sum of electronic and thermal Free Energies -1448.692211 Eh

Spin

S^2

S**2 before annihilation = 3.7908

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1351 0.6374 4.8635 7.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7474 -84.7408 -159.7503 0.7926 33.0533 2.9114

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