GENERAL INFO

Title: 000294236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7F9O2
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: -1508.98027547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2119 -2.8276 -1.2008 6.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6578 -128.4384 -135.3615 -14.6329 -3.7345 0.0851

JOB |

Energies

Energy Value Units
SCF Done: -1508.98027462 Eh
Zero-point correction 0.176727 Eh
Thermal correction to Energy 0.198080 Eh
Thermal correction to Enthalpy 0.199024 Eh
Thermal correction to Gibbs Free Energy 0.122250 Eh
Sum of electronic and zero-point Energies -1508.803548 Eh
Sum of electronic and thermal Energies -1508.782194 Eh
Sum of electronic and thermal Enthalpies -1508.781250 Eh
Sum of electronic and thermal Free Energies -1508.858024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2197 2.9066 -0.9492 6.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0666 -128.3789 -134.9789 -16.2039 1.5551 0.0757

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