GENERAL INFO

Title: 000267540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9F3O4
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: -1023.81436969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2006 -0.8811 -1.7166 2.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4206 -105.3676 -101.6413 -3.4809 -3.6304 0.8020

JOB |

Energies

Energy Value Units
SCF Done: -1023.81437115 Eh
Zero-point correction 0.186051 Eh
Thermal correction to Energy 0.201970 Eh
Thermal correction to Enthalpy 0.202914 Eh
Thermal correction to Gibbs Free Energy 0.139197 Eh
Sum of electronic and zero-point Energies -1023.628320 Eh
Sum of electronic and thermal Energies -1023.612402 Eh
Sum of electronic and thermal Enthalpies -1023.611457 Eh
Sum of electronic and thermal Free Energies -1023.675174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2477 -0.6452 1.7595 2.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0428 -102.5744 -104.7817 0.0373 4.4525 -3.1370

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