GENERAL INFO

Title: 000227981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11F3O4
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: -1215.34133144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0392 -3.2385 -1.4729 4.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9661 -120.8722 -133.9235 -7.7506 8.3918 6.6743

JOB |

Energies

Energy Value Units
SCF Done: -1215.34132508 Eh
Zero-point correction 0.235850 Eh
Thermal correction to Energy 0.256151 Eh
Thermal correction to Enthalpy 0.257095 Eh
Thermal correction to Gibbs Free Energy 0.183487 Eh
Sum of electronic and zero-point Energies -1215.105475 Eh
Sum of electronic and thermal Energies -1215.085174 Eh
Sum of electronic and thermal Enthalpies -1215.084230 Eh
Sum of electronic and thermal Free Energies -1215.157838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9796 -3.3174 -1.3756 4.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0328 -120.3077 -134.4651 -6.7560 7.3850 7.3595

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