GENERAL INFO

Title: Mn_31a_25_oh4_HSbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199193
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H16MnN5O5
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: -1639.93855011 Eh

Spin

S^2

S**2 before annihilation = 3.8188

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6721 12.0396 1.4251 12.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9079 -146.7585 -217.0207 13.1651 3.6420 -18.4383

JOB |

Energies

Energy Value Units
SCF Done: -1639.93855011 Eh
Zero-point correction 0.360721 Eh
Thermal correction to Energy 0.388647 Eh
Thermal correction to Enthalpy 0.389591 Eh
Thermal correction to Gibbs Free Energy 0.299632 Eh
Sum of electronic and zero-point Energies -1639.577829 Eh
Sum of electronic and thermal Energies -1639.549903 Eh
Sum of electronic and thermal Enthalpies -1639.548959 Eh
Sum of electronic and thermal Free Energies -1639.638918 Eh

Spin

S^2

S**2 before annihilation = 3.8188

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6721 12.0396 1.4251 12.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9079 -146.7585 -217.0207 13.1650 3.6420 -18.4383

Report data Creative Commons License
This HTML file Creative Commons License