GENERAL INFO

Title: 000260767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8ClF3O2
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: -1447.11878775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8008 1.6825 -0.5413 2.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8957 -117.8668 -124.7459 -10.0128 2.9448 -1.4355

JOB |

Energies

Energy Value Units
SCF Done: -1447.11878588 Eh
Zero-point correction 0.184825 Eh
Thermal correction to Energy 0.202170 Eh
Thermal correction to Enthalpy 0.203114 Eh
Thermal correction to Gibbs Free Energy 0.134895 Eh
Sum of electronic and zero-point Energies -1446.933961 Eh
Sum of electronic and thermal Energies -1446.916616 Eh
Sum of electronic and thermal Enthalpies -1446.915671 Eh
Sum of electronic and thermal Free Energies -1446.983891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7813 1.7863 0.0348 2.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6470 -117.3031 -124.9745 10.7884 0.0797 0.4043

Report data Creative Commons License
This HTML file Creative Commons License