GENERAL INFO

Title: 000243103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3F3N2O2
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: -751.017568691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6646 -2.0142 -0.0022 2.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3094 -68.4238 -67.8835 -8.4752 0.0010 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -751.017555749 Eh
Zero-point correction 0.086022 Eh
Thermal correction to Energy 0.095402 Eh
Thermal correction to Enthalpy 0.096346 Eh
Thermal correction to Gibbs Free Energy 0.051072 Eh
Sum of electronic and zero-point Energies -750.931534 Eh
Sum of electronic and thermal Energies -750.922154 Eh
Sum of electronic and thermal Enthalpies -750.921209 Eh
Sum of electronic and thermal Free Energies -750.966483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6113 2.0310 -0.0022 2.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9931 -68.9143 -67.8835 -8.9282 -0.0009 0.0037

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