GENERAL INFO

Title: 000240861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9F3O3
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: -1062.87877870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3591 1.0192 -0.6484 3.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0605 -112.5972 -102.0034 16.3354 7.7110 -0.3232

JOB |

Energies

Energy Value Units
SCF Done: -1062.87876525 Eh
Zero-point correction 0.197989 Eh
Thermal correction to Energy 0.215147 Eh
Thermal correction to Enthalpy 0.216092 Eh
Thermal correction to Gibbs Free Energy 0.149503 Eh
Sum of electronic and zero-point Energies -1062.680776 Eh
Sum of electronic and thermal Energies -1062.663618 Eh
Sum of electronic and thermal Enthalpies -1062.662674 Eh
Sum of electronic and thermal Free Energies -1062.729262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4183 0.6548 -0.7929 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5342 -111.3444 -104.7622 17.8076 -2.3745 3.2707

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