GENERAL INFO

Title: 000294958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2F3NO
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: -1886.64390195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2787 -0.5057 -0.1591 2.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0668 -140.7092 -136.1537 9.9313 -1.6120 3.4526

JOB |

Energies

Energy Value Units
SCF Done: -1886.64386279 Eh
Zero-point correction 0.188461 Eh
Thermal correction to Energy 0.207026 Eh
Thermal correction to Enthalpy 0.207970 Eh
Thermal correction to Gibbs Free Energy 0.138874 Eh
Sum of electronic and zero-point Energies -1886.455402 Eh
Sum of electronic and thermal Energies -1886.436837 Eh
Sum of electronic and thermal Enthalpies -1886.435893 Eh
Sum of electronic and thermal Free Energies -1886.504988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2793 -0.5252 -0.0234 2.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8053 -139.6587 -137.3668 9.2155 -2.5663 4.2297

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