GENERAL INFO

Title: 000036946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 F 5 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: -1457.51708321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6806 1.1577 2.8396 8.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8001 -109.0303 -106.6836 -0.1792 -1.1571 0.8975

JOB |

Energies

Energy Value Units
SCF Done: -1457.51707648 Eh
Zero-point correction 0.179796 Eh
Thermal correction to Energy 0.198276 Eh
Thermal correction to Enthalpy 0.199220 Eh
Thermal correction to Gibbs Free Energy 0.131554 Eh
Sum of electronic and zero-point Energies -1457.337281 Eh
Sum of electronic and thermal Energies -1457.318800 Eh
Sum of electronic and thermal Enthalpies -1457.317856 Eh
Sum of electronic and thermal Free Energies -1457.385522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5969 0.7904 -3.1709 8.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9483 -109.3994 -106.7327 0.4596 1.8869 -0.1691

Report data Creative Commons License
This HTML file Creative Commons License