GENERAL INFO

Title: Mn-10-VAC-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193547
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 23 H 21 Mn 1 N 5
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 6

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: -1266.72620934 Eh
Zero-point correction 0.401999 Eh
Thermal correction to Energy 0.425663 Eh
Thermal correction to Enthalpy 0.426607 Eh
Thermal correction to Gibbs Free Energy 0.346619 Eh
Sum of electronic and zero-point Energies -1266.324210 Eh
Sum of electronic and thermal Energies -1266.300546 Eh
Sum of electronic and thermal Enthalpies -1266.299602 Eh
Sum of electronic and thermal Free Energies -1266.379590 Eh

Spin

S^2

S**2 before annihilation = 8.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2820 0.0006 -1.9101 1.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3220 -118.7246 -120.6945 0.0046 -6.5555 -0.0026

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