GENERAL INFO

Title: 000238425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9F7O2
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: -1234.48274774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3548 2.0009 2.9304 5.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3596 -108.6452 -118.3379 0.9910 -9.1316 -2.0768

JOB |

Energies

Energy Value Units
SCF Done: -1234.48275362 Eh
Zero-point correction 0.177376 Eh
Thermal correction to Energy 0.197837 Eh
Thermal correction to Enthalpy 0.198781 Eh
Thermal correction to Gibbs Free Energy 0.124394 Eh
Sum of electronic and zero-point Energies -1234.305377 Eh
Sum of electronic and thermal Energies -1234.284917 Eh
Sum of electronic and thermal Enthalpies -1234.283973 Eh
Sum of electronic and thermal Free Energies -1234.358360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1583 3.1225 -2.1243 5.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3794 -117.5133 -109.0046 -10.2024 -0.7541 2.9317

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