GENERAL INFO

Title: 000023093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 1 F 3 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: -1379.75247395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8773 5.0209 -0.0003 5.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1401 -98.9533 -102.2118 1.1807 -0.0145 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1379.75245019 Eh
Zero-point correction 0.110135 Eh
Thermal correction to Energy 0.122475 Eh
Thermal correction to Enthalpy 0.123420 Eh
Thermal correction to Gibbs Free Energy 0.070476 Eh
Sum of electronic and zero-point Energies -1379.642315 Eh
Sum of electronic and thermal Energies -1379.629975 Eh
Sum of electronic and thermal Enthalpies -1379.629031 Eh
Sum of electronic and thermal Free Energies -1379.681974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5675 -5.1866 -0.0005 5.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4153 -100.4257 -102.2118 -0.5821 0.0033 -0.0060

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