GENERAL INFO

Title: COOHCOOH_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194604
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C12H10FeO4
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

JOB |

Energies

Energy Value Units
SCF Done: -2028.34967550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 0.8782 0.6718 1.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9103 -102.8064 -103.1304 -4.1916 5.9194 12.0108

JOB |

Energies

Energy Value Units
SCF Done: -2028.34967550 Eh
Zero-point correction 0.199455 Eh
Thermal correction to Energy 0.213931 Eh
Thermal correction to Enthalpy 0.214876 Eh
Thermal correction to Gibbs Free Energy 0.155951 Eh
Sum of electronic and zero-point Energies -2028.150221 Eh
Sum of electronic and thermal Energies -2028.135744 Eh
Sum of electronic and thermal Enthalpies -2028.134800 Eh
Sum of electronic and thermal Free Energies -2028.193725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 0.8782 0.6718 1.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9102 -102.8064 -103.1304 -4.1916 5.9194 12.0108

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