GENERAL INFO

Title: 000293417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Br2F6O2
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: -1240.60115781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2924 -4.7600 -0.3958 4.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3212 -150.3487 -150.6239 -0.3800 10.3119 2.7037

JOB |

Energies

Energy Value Units
SCF Done: -1240.60109987 Eh
Zero-point correction 0.247074 Eh
Thermal correction to Energy 0.270831 Eh
Thermal correction to Enthalpy 0.271776 Eh
Thermal correction to Gibbs Free Energy 0.192860 Eh
Sum of electronic and zero-point Energies -1240.354026 Eh
Sum of electronic and thermal Energies -1240.330268 Eh
Sum of electronic and thermal Enthalpies -1240.329324 Eh
Sum of electronic and thermal Free Energies -1240.408239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7357 4.6528 -0.8448 4.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8198 -149.1914 -147.9297 -5.6553 -8.9329 -4.0728

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