GENERAL INFO

Title: 000263580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H3F4NO3
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: -1175.56688868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0208 3.2931 0.0017 3.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8895 -127.2840 -112.2736 3.2395 0.0042 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1175.56688896 Eh
Zero-point correction 0.134073 Eh
Thermal correction to Energy 0.150477 Eh
Thermal correction to Enthalpy 0.151421 Eh
Thermal correction to Gibbs Free Energy 0.089480 Eh
Sum of electronic and zero-point Energies -1175.432816 Eh
Sum of electronic and thermal Energies -1175.416412 Eh
Sum of electronic and thermal Enthalpies -1175.415467 Eh
Sum of electronic and thermal Free Energies -1175.477409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0268 -3.2894 0.0017 3.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1393 -127.3553 -112.2736 3.4137 -0.0043 0.0031

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