GENERAL INFO

Title: 000294324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClF6O3
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: -1785.25218946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8782 0.3575 -2.2537 7.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9985 -155.5405 -138.2314 3.3864 1.8439 -0.3316

JOB |

Energies

Energy Value Units
SCF Done: -1785.25219011 Eh
Zero-point correction 0.224873 Eh
Thermal correction to Energy 0.246762 Eh
Thermal correction to Enthalpy 0.247707 Eh
Thermal correction to Gibbs Free Energy 0.172287 Eh
Sum of electronic and zero-point Energies -1785.027317 Eh
Sum of electronic and thermal Energies -1785.005428 Eh
Sum of electronic and thermal Enthalpies -1785.004484 Eh
Sum of electronic and thermal Free Energies -1785.079904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4712 1.6697 -2.8014 7.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8690 -155.4920 -139.2439 -2.7895 2.6110 3.4879

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