GENERAL INFO

Title: /vacuum/complexes brfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 Br 1 Fe 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -590.828880455 Eh
Zero-point correction 0.033612 Eh
Thermal correction to Energy 0.045225 Eh
Thermal correction to Enthalpy 0.046170 Eh
Thermal correction to Gibbs Free Energy -0.006847 Eh
Sum of electronic and zero-point Energies -590.795268 Eh
Sum of electronic and thermal Energies -590.783655 Eh
Sum of electronic and thermal Enthalpies -590.782711 Eh
Sum of electronic and thermal Free Energies -590.835728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8139 -0.0022 0.0008 1.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7305 -88.3509 -88.3119 0.0029 -0.0007 0.0000

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