GENERAL INFO

Title: 000152978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 F 3 N 1
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: -432.348072725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0002 -0.4491 2.0598 3.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7353 -34.9514 -33.6388 -1.4648 2.1805 1.8211

JOB |

Energies

Energy Value Units
SCF Done: -432.348056475 Eh
Zero-point correction 0.064813 Eh
Thermal correction to Energy 0.071430 Eh
Thermal correction to Enthalpy 0.072374 Eh
Thermal correction to Gibbs Free Energy 0.034321 Eh
Sum of electronic and zero-point Energies -432.283243 Eh
Sum of electronic and thermal Energies -432.276626 Eh
Sum of electronic and thermal Enthalpies -432.275682 Eh
Sum of electronic and thermal Free Energies -432.313736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0678 0.2841 -1.9883 3.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5811 -35.1373 -33.6296 1.3026 -2.0624 1.9519

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