GENERAL INFO

Title: Mn_3a1_26_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199112
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H17MnN4O5
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: 0 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: -1624.12491891 Eh

Spin

S^2

S**2 before annihilation = 6.0623

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6877 0.7922 -2.0863 4.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4360 -169.0516 -259.7810 -5.5649 -12.3148 -21.2857

JOB |

Energies

Energy Value Units
SCF Done: -1624.12491891 Eh
Zero-point correction 0.371209 Eh
Thermal correction to Energy 0.400253 Eh
Thermal correction to Enthalpy 0.401197 Eh
Thermal correction to Gibbs Free Energy 0.306811 Eh
Sum of electronic and zero-point Energies -1623.753710 Eh
Sum of electronic and thermal Energies -1623.724666 Eh
Sum of electronic and thermal Enthalpies -1623.723722 Eh
Sum of electronic and thermal Free Energies -1623.818108 Eh

Spin

S^2

S**2 before annihilation = 6.0623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6877 0.7922 -2.0863 4.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4361 -169.0516 -259.7810 -5.5649 -12.3148 -21.2858

Report data Creative Commons License
This HTML file Creative Commons License