GENERAL INFO

Title: Mn_31a_25_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199191
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H15MnN5O5
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 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: -1639.47973764 Eh

Spin

S^2

S**2 before annihilation = 3.7964

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6162 19.9358 1.5954 20.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8541 -179.6407 -235.6660 -16.2088 4.8468 9.0272

JOB |

Energies

Energy Value Units
SCF Done: -1639.47973764 Eh
Zero-point correction 0.349496 Eh
Thermal correction to Energy 0.377148 Eh
Thermal correction to Enthalpy 0.378092 Eh
Thermal correction to Gibbs Free Energy 0.287738 Eh
Sum of electronic and zero-point Energies -1639.130241 Eh
Sum of electronic and thermal Energies -1639.102589 Eh
Sum of electronic and thermal Enthalpies -1639.101645 Eh
Sum of electronic and thermal Free Energies -1639.192000 Eh

Spin

S^2

S**2 before annihilation = 3.7964

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6163 19.9358 1.5954 20.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8541 -179.6407 -235.6660 -16.2088 4.8468 9.0272

Report data Creative Commons License
This HTML file Creative Commons License