GENERAL INFO

Title: 000295100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185744
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: -1886.65240865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0948 -2.7101 -1.0557 4.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5146 -133.0555 -137.4966 -22.3589 2.7807 -2.3222

JOB |

Energies

Energy Value Units
SCF Done: -1886.65242281 Eh
Zero-point correction 0.188700 Eh
Thermal correction to Energy 0.207287 Eh
Thermal correction to Enthalpy 0.208231 Eh
Thermal correction to Gibbs Free Energy 0.138369 Eh
Sum of electronic and zero-point Energies -1886.463723 Eh
Sum of electronic and thermal Energies -1886.445136 Eh
Sum of electronic and thermal Enthalpies -1886.444192 Eh
Sum of electronic and thermal Free Energies -1886.514053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2847 2.4201 -1.1798 4.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2344 -130.5666 -137.5879 -23.5019 -1.6341 2.6673

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