GENERAL INFO

Title: //tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 VAC//tpssh_molsimps/Fe_31a_18/VAC HS Fe_31a_18_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197227
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18FeN4O3
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 5

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: -1493.78724841 Eh

Spin

S^2

S**2 before annihilation = 6.0123

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9031 11.3390 3.6148 12.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2059 -216.1891 -167.8465 16.8347 -2.1961 13.9931

JOB |

Energies

Energy Value Units
SCF Done: -1493.78724841 Eh
Zero-point correction 0.375091 Eh
Thermal correction to Energy 0.402932 Eh
Thermal correction to Enthalpy 0.403876 Eh
Thermal correction to Gibbs Free Energy 0.310448 Eh
Sum of electronic and zero-point Energies -1493.412157 Eh
Sum of electronic and thermal Energies -1493.384316 Eh
Sum of electronic and thermal Enthalpies -1493.383372 Eh
Sum of electronic and thermal Free Energies -1493.476800 Eh

Spin

S^2

S**2 before annihilation = 6.0123

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9031 11.3390 3.6148 12.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2059 -216.1891 -167.8465 16.8347 -2.1961 13.9931

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