GENERAL INFO

Title: 000293418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13BrF6O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1226.62180632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6679 5.0026 3.7474 6.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1528 -133.4367 -131.7256 -6.0902 -3.8917 -4.2855

JOB |

Energies

Energy Value Units
SCF Done: -1226.62170900 Eh
Zero-point correction 0.233725 Eh
Thermal correction to Energy 0.255900 Eh
Thermal correction to Enthalpy 0.256844 Eh
Thermal correction to Gibbs Free Energy 0.181943 Eh
Sum of electronic and zero-point Energies -1226.387984 Eh
Sum of electronic and thermal Energies -1226.365809 Eh
Sum of electronic and thermal Enthalpies -1226.364865 Eh
Sum of electronic and thermal Free Energies -1226.439766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2082 5.3430 3.6404 6.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9167 -128.8340 -130.5481 -3.9937 -2.7504 -1.9394

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