GENERAL INFO

Title: 000129750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 4 N 3 O 2
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: -1019.51017280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4280 1.6527 1.1879 2.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8759 -106.5909 -91.9301 -8.0546 -6.4115 -1.7723

JOB |

Energies

Energy Value Units
SCF Done: -1019.51017152 Eh
Zero-point correction 0.108019 Eh
Thermal correction to Energy 0.123984 Eh
Thermal correction to Enthalpy 0.124928 Eh
Thermal correction to Gibbs Free Energy 0.063433 Eh
Sum of electronic and zero-point Energies -1019.402152 Eh
Sum of electronic and thermal Energies -1019.386188 Eh
Sum of electronic and thermal Enthalpies -1019.385243 Eh
Sum of electronic and thermal Free Energies -1019.446739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3691 -1.7744 -1.0766 2.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6703 -105.8938 -92.1826 9.1503 5.8160 -1.1139

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