GENERAL INFO

Title: 000222787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5F7O3
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: -1307.22378898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7381 3.7292 -1.9002 6.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3985 -116.5276 -115.7062 -4.2367 7.7450 4.5632

JOB |

Energies

Energy Value Units
SCF Done: -1307.22377022 Eh
Zero-point correction 0.139249 Eh
Thermal correction to Energy 0.158166 Eh
Thermal correction to Enthalpy 0.159110 Eh
Thermal correction to Gibbs Free Energy 0.088207 Eh
Sum of electronic and zero-point Energies -1307.084521 Eh
Sum of electronic and thermal Energies -1307.065604 Eh
Sum of electronic and thermal Enthalpies -1307.064660 Eh
Sum of electronic and thermal Free Energies -1307.135563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4578 -4.1748 -1.6320 6.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2462 -120.2674 -111.7287 10.0140 -1.2622 -0.5524

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