GENERAL INFO

Title: 000083092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 7 O 2
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: -1078.67976434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9414 1.5122 1.8791 4.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1763 -85.4176 -86.4331 -5.5043 -5.4325 0.5519

JOB |

Energies

Energy Value Units
SCF Done: -1078.67975819 Eh
Zero-point correction 0.089379 Eh
Thermal correction to Energy 0.104361 Eh
Thermal correction to Enthalpy 0.105305 Eh
Thermal correction to Gibbs Free Energy 0.045915 Eh
Sum of electronic and zero-point Energies -1078.590379 Eh
Sum of electronic and thermal Energies -1078.575397 Eh
Sum of electronic and thermal Enthalpies -1078.574453 Eh
Sum of electronic and thermal Free Energies -1078.633844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0296 -1.4244 1.7561 4.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5652 -85.9934 -86.4809 -5.2136 5.1425 -0.1862

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