GENERAL INFO

Title: 000054382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 F 7 O 2
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: -1963.83739418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9968 -2.0250 2.4492 5.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3904 -170.7299 -158.4380 -6.8143 1.0750 -2.7373

JOB |

Energies

Energy Value Units
SCF Done: -1963.83733410 Eh
Zero-point correction 0.276287 Eh
Thermal correction to Energy 0.303583 Eh
Thermal correction to Enthalpy 0.304527 Eh
Thermal correction to Gibbs Free Energy 0.213162 Eh
Sum of electronic and zero-point Energies -1963.561047 Eh
Sum of electronic and thermal Energies -1963.533751 Eh
Sum of electronic and thermal Enthalpies -1963.532807 Eh
Sum of electronic and thermal Free Energies -1963.624172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0993 2.5366 1.6221 5.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5007 -167.4511 -160.4919 -4.8846 2.4607 6.2373

Report data Creative Commons License
This HTML file Creative Commons License