GENERAL INFO

Title: COOHBr_B3LYP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194598
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C11H9BrFeO2
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: -4413.26445187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2313 2.2649 0.2574 2.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7032 -106.6362 -102.7822 -2.1126 4.9820 4.2690

JOB |

Energies

Energy Value Units
SCF Done: -4413.26445187 Eh
Zero-point correction 0.174372 Eh
Thermal correction to Energy 0.187413 Eh
Thermal correction to Enthalpy 0.188357 Eh
Thermal correction to Gibbs Free Energy 0.132275 Eh
Sum of electronic and zero-point Energies -4413.090080 Eh
Sum of electronic and thermal Energies -4413.077039 Eh
Sum of electronic and thermal Enthalpies -4413.076095 Eh
Sum of electronic and thermal Free Energies -4413.132176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2313 2.2649 0.2574 2.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7032 -106.6362 -102.7822 -2.1126 4.9820 4.2690

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