GENERAL INFO

Title: 000067594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 O 3
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: -832.098308488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8248 2.5182 -0.0341 4.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7410 -82.0676 -83.0685 4.5246 7.7138 -0.7226

JOB |

Energies

Energy Value Units
SCF Done: -832.098262847 Eh
Zero-point correction 0.116915 Eh
Thermal correction to Energy 0.129867 Eh
Thermal correction to Enthalpy 0.130811 Eh
Thermal correction to Gibbs Free Energy 0.073249 Eh
Sum of electronic and zero-point Energies -831.981348 Eh
Sum of electronic and thermal Energies -831.968396 Eh
Sum of electronic and thermal Enthalpies -831.967452 Eh
Sum of electronic and thermal Free Energies -832.025014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5050 -2.2737 -1.8751 4.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0459 -81.3510 -82.0096 9.9513 -2.0816 0.1047

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