GENERAL INFO

Title: 000198033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 2 F 3 N 2 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: -1709.98254341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1199 2.7376 0.0095 2.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8336 -94.2433 -105.6828 10.7297 0.0273 0.0230

JOB |

Energies

Energy Value Units
SCF Done: -1709.98254649 Eh
Zero-point correction 0.103387 Eh
Thermal correction to Energy 0.116398 Eh
Thermal correction to Enthalpy 0.117343 Eh
Thermal correction to Gibbs Free Energy 0.063093 Eh
Sum of electronic and zero-point Energies -1709.879160 Eh
Sum of electronic and thermal Energies -1709.866148 Eh
Sum of electronic and thermal Enthalpies -1709.865204 Eh
Sum of electronic and thermal Free Energies -1709.919454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1625 -2.7197 -0.0073 2.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8228 -93.4671 -105.6829 -11.0023 -0.0230 0.0111

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