GENERAL INFO

Title: 000133886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 3 N 4 O 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: -823.278222148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7007 8.1383 0.3846 8.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2992 -70.9243 -79.4376 11.1923 3.3718 4.0823

JOB |

Energies

Energy Value Units
SCF Done: -823.278208777 Eh
Zero-point correction 0.097233 Eh
Thermal correction to Energy 0.109852 Eh
Thermal correction to Enthalpy 0.110796 Eh
Thermal correction to Gibbs Free Energy 0.056162 Eh
Sum of electronic and zero-point Energies -823.180976 Eh
Sum of electronic and thermal Energies -823.168357 Eh
Sum of electronic and thermal Enthalpies -823.167413 Eh
Sum of electronic and thermal Free Energies -823.222046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2144 -8.0574 1.6964 8.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3368 -75.8746 -77.8381 13.5246 -5.5427 -4.7165

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