GENERAL INFO

Title: Fe-14-VAC-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193537
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 16 H 24 Fe 1 N 4 O 1
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 3

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: -1041.68796768 Eh
Zero-point correction 0.394005 Eh
Thermal correction to Energy 0.415525 Eh
Thermal correction to Enthalpy 0.416469 Eh
Thermal correction to Gibbs Free Energy 0.343872 Eh
Sum of electronic and zero-point Energies -1041.293962 Eh
Sum of electronic and thermal Energies -1041.272443 Eh
Sum of electronic and thermal Enthalpies -1041.271499 Eh
Sum of electronic and thermal Free Energies -1041.344096 Eh

Spin

S^2

S**2 before annihilation = 2.0907

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1449 -2.4824 -0.2322 2.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5878 -96.5189 -107.0785 -0.4475 -5.5018 7.1090

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