GENERAL INFO

Title: 000293399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11F6NO3
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: -1189.70954515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9229 2.4608 0.8780 3.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2208 -103.3020 -101.2689 14.4175 1.7483 -1.7624

JOB |

Energies

Energy Value Units
SCF Done: -1189.70951875 Eh
Zero-point correction 0.198230 Eh
Thermal correction to Energy 0.218104 Eh
Thermal correction to Enthalpy 0.219048 Eh
Thermal correction to Gibbs Free Energy 0.148268 Eh
Sum of electronic and zero-point Energies -1189.511289 Eh
Sum of electronic and thermal Energies -1189.491415 Eh
Sum of electronic and thermal Enthalpies -1189.490471 Eh
Sum of electronic and thermal Free Energies -1189.561251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1983 -2.0969 1.1377 3.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2359 -106.5509 -101.0898 -10.4973 8.6472 2.5674

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