GENERAL INFO

Title: Mn_31a_23_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199195
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H19MnN4O3
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: -1512.79244224 Eh

Spin

S^2

S**2 before annihilation = 3.7943

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8765 13.0017 13.1013 19.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1546 -166.1126 -181.5019 -3.2517 -5.1891 -17.6625

JOB |

Energies

Energy Value Units
SCF Done: -1512.79244224 Eh
Zero-point correction 0.396265 Eh
Thermal correction to Energy 0.423220 Eh
Thermal correction to Enthalpy 0.424164 Eh
Thermal correction to Gibbs Free Energy 0.336894 Eh
Sum of electronic and zero-point Energies -1512.396178 Eh
Sum of electronic and thermal Energies -1512.369223 Eh
Sum of electronic and thermal Enthalpies -1512.368278 Eh
Sum of electronic and thermal Free Energies -1512.455548 Eh

Spin

S^2

S**2 before annihilation = 3.7943

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8765 13.0017 13.1013 19.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1546 -166.1126 -181.5019 -3.2518 -5.1891 -17.6624

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