GENERAL INFO

Title: 000287253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7F3N2O
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: -678.238459560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1207 -3.0853 1.5488 3.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2585 -64.5365 -59.2585 6.6437 0.0800 5.6043

JOB |

Energies

Energy Value Units
SCF Done: -678.238422335 Eh
Zero-point correction 0.126835 Eh
Thermal correction to Energy 0.137434 Eh
Thermal correction to Enthalpy 0.138379 Eh
Thermal correction to Gibbs Free Energy 0.090479 Eh
Sum of electronic and zero-point Energies -678.111587 Eh
Sum of electronic and thermal Energies -678.100988 Eh
Sum of electronic and thermal Enthalpies -678.100044 Eh
Sum of electronic and thermal Free Energies -678.147943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6492 2.9836 1.2454 3.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2973 -65.2269 -56.7909 -2.1736 -5.7663 -2.1787

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