GENERAL INFO

Title: 000238429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9F3O2
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: -873.537545172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2998 1.0783 -2.1733 3.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4643 -93.9060 -95.5691 10.1095 4.5211 0.5348

JOB |

Energies

Energy Value Units
SCF Done: -873.537562777 Eh
Zero-point correction 0.175284 Eh
Thermal correction to Energy 0.190400 Eh
Thermal correction to Enthalpy 0.191344 Eh
Thermal correction to Gibbs Free Energy 0.130775 Eh
Sum of electronic and zero-point Energies -873.362279 Eh
Sum of electronic and thermal Energies -873.347163 Eh
Sum of electronic and thermal Enthalpies -873.346219 Eh
Sum of electronic and thermal Free Energies -873.406788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1258 -1.2712 -2.2449 3.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3462 -93.7066 -96.3382 10.1335 -4.0890 -0.1565

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