GENERAL INFO

Title: /vacuum/complexes imidazolfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 4 Fe 1 N 2 O 4
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -803.563980641 Eh
Zero-point correction 0.106863 Eh
Thermal correction to Energy 0.120490 Eh
Thermal correction to Enthalpy 0.121435 Eh
Thermal correction to Gibbs Free Energy 0.064930 Eh
Sum of electronic and zero-point Energies -803.457118 Eh
Sum of electronic and thermal Energies -803.443490 Eh
Sum of electronic and thermal Enthalpies -803.442546 Eh
Sum of electronic and thermal Free Energies -803.499050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1465 1.0414 -0.0002 8.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4409 -88.1909 -98.3059 -4.9174 0.0001 -0.0009

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