GENERAL INFO

Title: 000260325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H7ClF3NO2
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: -1539.27390577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8025 4.7975 -0.7016 6.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3762 -138.7854 -134.0406 -9.0538 1.1897 0.8211

JOB |

Energies

Energy Value Units
SCF Done: -1539.27386683 Eh
Zero-point correction 0.186170 Eh
Thermal correction to Energy 0.204296 Eh
Thermal correction to Enthalpy 0.205240 Eh
Thermal correction to Gibbs Free Energy 0.137253 Eh
Sum of electronic and zero-point Energies -1539.087697 Eh
Sum of electronic and thermal Energies -1539.069571 Eh
Sum of electronic and thermal Enthalpies -1539.068627 Eh
Sum of electronic and thermal Free Energies -1539.136614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9397 4.7375 -0.0039 6.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7509 -140.3353 -133.9062 -9.7042 -0.0181 -0.0166

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