GENERAL INFO

Title: COOHBr_M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194597
Program: Gaussian 09 ES64L-G09RevE.01
Author: Chamkin, Aleksandr
Formula: C11H9BrFeO2
Calculation type: Geometry optimization Minimum
Method(s): RM06L - 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: -4413.01311226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2167 2.2036 0.3173 2.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2784 -105.4988 -101.4949 -2.0938 4.8411 4.2119

JOB |

Energies

Energy Value Units
SCF Done: -4413.01311226 Eh
Zero-point correction 0.174781 Eh
Thermal correction to Energy 0.187539 Eh
Thermal correction to Enthalpy 0.188483 Eh
Thermal correction to Gibbs Free Energy 0.133522 Eh
Sum of electronic and zero-point Energies -4412.838331 Eh
Sum of electronic and thermal Energies -4412.825574 Eh
Sum of electronic and thermal Enthalpies -4412.824630 Eh
Sum of electronic and thermal Free Energies -4412.879590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2166 2.2037 0.3173 2.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2784 -105.4988 -101.4949 -2.0938 4.8411 4.2120

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