GENERAL INFO

Title: 000295144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185704
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: -1886.64764105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3177 0.2295 -0.1396 3.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3034 -134.9457 -137.8652 12.1543 0.6777 2.3035

JOB |

Energies

Energy Value Units
SCF Done: -1886.64763868 Eh
Zero-point correction 0.188855 Eh
Thermal correction to Energy 0.207333 Eh
Thermal correction to Enthalpy 0.208277 Eh
Thermal correction to Gibbs Free Energy 0.139503 Eh
Sum of electronic and zero-point Energies -1886.458783 Eh
Sum of electronic and thermal Energies -1886.440306 Eh
Sum of electronic and thermal Enthalpies -1886.439361 Eh
Sum of electronic and thermal Free Energies -1886.508136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3170 -0.1894 0.1997 3.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6987 -134.5119 -138.0721 -12.3020 -0.3507 2.3445

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