GENERAL INFO

Title: 000134267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 F 3 N 1 O 2
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: -738.446849284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3700 0.9615 0.4030 3.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9777 -62.2577 -75.5124 2.1787 -0.9468 -5.8286

JOB |

Energies

Energy Value Units
SCF Done: -738.446884590 Eh
Zero-point correction 0.161037 Eh
Thermal correction to Energy 0.174569 Eh
Thermal correction to Enthalpy 0.175513 Eh
Thermal correction to Gibbs Free Energy 0.120678 Eh
Sum of electronic and zero-point Energies -738.285848 Eh
Sum of electronic and thermal Energies -738.272315 Eh
Sum of electronic and thermal Enthalpies -738.271371 Eh
Sum of electronic and thermal Free Energies -738.326207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2088 1.4560 -0.1691 3.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0873 -64.5488 -74.1400 -3.4197 -2.2184 6.7738

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