GENERAL INFO

Title: 000055950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36803
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: -1379.76989024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6467 -1.7302 -0.0017 3.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4542 -111.2020 -102.0509 14.5506 -0.0031 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1379.76985253 Eh
Zero-point correction 0.110657 Eh
Thermal correction to Energy 0.123713 Eh
Thermal correction to Enthalpy 0.124657 Eh
Thermal correction to Gibbs Free Energy 0.070084 Eh
Sum of electronic and zero-point Energies -1379.659196 Eh
Sum of electronic and thermal Energies -1379.646140 Eh
Sum of electronic and thermal Enthalpies -1379.645195 Eh
Sum of electronic and thermal Free Energies -1379.699768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8745 1.3165 -0.0002 3.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0075 -116.0036 -102.0500 13.0884 0.0026 -0.0007

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