GENERAL INFO

Title: 000136228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 F 3 N 1 O 3
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: -773.271089914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9178 -3.5230 -0.5466 5.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0036 -69.5814 -66.8349 5.6567 1.8260 -0.3577

JOB |

Energies

Energy Value Units
SCF Done: -773.271092235 Eh
Zero-point correction 0.117292 Eh
Thermal correction to Energy 0.130179 Eh
Thermal correction to Enthalpy 0.131123 Eh
Thermal correction to Gibbs Free Energy 0.074725 Eh
Sum of electronic and zero-point Energies -773.153800 Eh
Sum of electronic and thermal Energies -773.140913 Eh
Sum of electronic and thermal Enthalpies -773.139969 Eh
Sum of electronic and thermal Free Energies -773.196368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2867 -3.1113 -0.0334 5.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4619 -70.8577 -66.7662 -7.3113 -0.0182 -0.0453

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