GENERAL INFO

Title: 000141752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 F 6 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: -1093.75611526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2492 4.4560 0.8094 4.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1093 -87.8968 -97.4151 9.6195 2.6056 0.5077

JOB |

Energies

Energy Value Units
SCF Done: -1093.75611237 Eh
Zero-point correction 0.118460 Eh
Thermal correction to Energy 0.133526 Eh
Thermal correction to Enthalpy 0.134470 Eh
Thermal correction to Gibbs Free Energy 0.073748 Eh
Sum of electronic and zero-point Energies -1093.637652 Eh
Sum of electronic and thermal Energies -1093.622586 Eh
Sum of electronic and thermal Enthalpies -1093.621642 Eh
Sum of electronic and thermal Free Energies -1093.682365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1714 4.5092 -0.4590 4.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3827 -86.5304 -97.5582 -9.4938 2.1023 0.4724

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