GENERAL INFO

Title: 000255152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7F7O3
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: -1460.66188296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7383 3.0642 -0.4041 7.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5953 -136.6248 -141.0672 2.1652 1.9603 4.0401

JOB |

Energies

Energy Value Units
SCF Done: -1460.66189582 Eh
Zero-point correction 0.185192 Eh
Thermal correction to Energy 0.206798 Eh
Thermal correction to Enthalpy 0.207743 Eh
Thermal correction to Gibbs Free Energy 0.130159 Eh
Sum of electronic and zero-point Energies -1460.476704 Eh
Sum of electronic and thermal Energies -1460.455097 Eh
Sum of electronic and thermal Enthalpies -1460.454153 Eh
Sum of electronic and thermal Free Energies -1460.531737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6722 -3.1651 -0.6501 7.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7286 -139.9382 -138.0683 -0.3533 -2.0629 4.6026

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