GENERAL INFO

Title: Mn-11-OH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193529
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 20 H 21 Mn 1 N 5 O 2
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 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: -1302.81634822 Eh
Zero-point correction 0.393404 Eh
Thermal correction to Energy 0.416784 Eh
Thermal correction to Enthalpy 0.417728 Eh
Thermal correction to Gibbs Free Energy 0.341130 Eh
Sum of electronic and zero-point Energies -1302.422944 Eh
Sum of electronic and thermal Energies -1302.399564 Eh
Sum of electronic and thermal Enthalpies -1302.398620 Eh
Sum of electronic and thermal Free Energies -1302.475218 Eh

Spin

S^2

S**2 before annihilation = 3.8067

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3538 -5.7839 -5.9676 8.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9839 -73.5545 -167.1425 5.1458 10.1172 -21.9205

Report data Creative Commons License
This HTML file Creative Commons License