GENERAL INFO

Title: 000238399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9ClF2O
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: -930.287789443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9479 0.6046 0.4561 3.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5102 -64.3919 -58.6691 -0.0007 -0.2623 -3.4491

JOB |

Energies

Energy Value Units
SCF Done: -930.287789920 Eh
Zero-point correction 0.136447 Eh
Thermal correction to Energy 0.147194 Eh
Thermal correction to Enthalpy 0.148138 Eh
Thermal correction to Gibbs Free Energy 0.099499 Eh
Sum of electronic and zero-point Energies -930.151343 Eh
Sum of electronic and thermal Energies -930.140596 Eh
Sum of electronic and thermal Enthalpies -930.139652 Eh
Sum of electronic and thermal Free Energies -930.188291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8921 -0.8139 0.4887 3.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4159 -63.2323 -60.1992 0.7530 0.9557 4.2958

Report data Creative Commons License
This HTML file Creative Commons License