GENERAL INFO

Title: Mn_3a1_23_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199114
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H20MnN4O3
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 5

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: -1513.44259951 Eh

Spin

S^2

S**2 before annihilation = 6.0607

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8836 17.1419 -4.0293 18.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9499 -162.8227 -168.8250 5.3899 -2.0576 25.9956

JOB |

Energies

Energy Value Units
SCF Done: -1513.44259951 Eh
Zero-point correction 0.404808 Eh
Thermal correction to Energy 0.433385 Eh
Thermal correction to Enthalpy 0.434329 Eh
Thermal correction to Gibbs Free Energy 0.342916 Eh
Sum of electronic and zero-point Energies -1513.037792 Eh
Sum of electronic and thermal Energies -1513.009214 Eh
Sum of electronic and thermal Enthalpies -1513.008270 Eh
Sum of electronic and thermal Free Energies -1513.099684 Eh

Spin

S^2

S**2 before annihilation = 6.0607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8836 17.1419 -4.0293 18.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9499 -162.8227 -168.8250 5.3899 -2.0576 25.9956

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