GENERAL INFO

Title: /vacuum/metal_frag FeCO4b3lyp_test_singlet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 Fe 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -577.280707414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -1.0927 0.0000 1.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6465 -58.0458 -60.7156 0.0047 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -577.280707414 Eh
Zero-point correction 0.032433 Eh
Thermal correction to Energy 0.042378 Eh
Thermal correction to Enthalpy 0.043322 Eh
Thermal correction to Gibbs Free Energy -0.004920 Eh
Sum of electronic and zero-point Energies -577.248275 Eh
Sum of electronic and thermal Energies -577.238329 Eh
Sum of electronic and thermal Enthalpies -577.237385 Eh
Sum of electronic and thermal Free Energies -577.285627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -1.0927 0.0000 1.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6465 -58.0458 -60.7156 0.0047 0.0000 0.0000

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