GENERAL INFO

Title: 000144958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 F 3 N 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: -1044.05561176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3725 1.6990 0.0003 1.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3873 -61.5288 -70.4862 -0.5569 0.0157 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1044.05558922 Eh
Zero-point correction 0.080177 Eh
Thermal correction to Energy 0.089616 Eh
Thermal correction to Enthalpy 0.090560 Eh
Thermal correction to Gibbs Free Energy 0.043217 Eh
Sum of electronic and zero-point Energies -1043.975412 Eh
Sum of electronic and thermal Energies -1043.965973 Eh
Sum of electronic and thermal Enthalpies -1043.965029 Eh
Sum of electronic and thermal Free Energies -1044.012373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6343 1.6196 -0.0005 1.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3976 -61.6710 -70.4854 -4.3839 0.0018 -0.0002

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