GENERAL INFO

Title: 000087149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 F 13 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: -1869.87878334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3849 1.2267 -2.4732 3.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4893 -150.9908 -152.4585 5.6845 -13.3784 -0.0288

JOB |

Energies

Energy Value Units
SCF Done: -1869.87881822 Eh
Zero-point correction 0.179312 Eh
Thermal correction to Energy 0.206082 Eh
Thermal correction to Enthalpy 0.207026 Eh
Thermal correction to Gibbs Free Energy 0.119805 Eh
Sum of electronic and zero-point Energies -1869.699506 Eh
Sum of electronic and thermal Energies -1869.672736 Eh
Sum of electronic and thermal Enthalpies -1869.671792 Eh
Sum of electronic and thermal Free Energies -1869.759013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3579 -1.6100 2.2712 3.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1425 -150.6261 -152.5444 -8.0870 12.6771 -0.0971

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