GENERAL INFO

Title: 000260332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5ClFNO3
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: -1337.49607532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8602 3.3689 -0.0023 5.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1648 -117.7260 -113.2506 1.7820 0.0044 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1337.49607874 Eh
Zero-point correction 0.149520 Eh
Thermal correction to Energy 0.164225 Eh
Thermal correction to Enthalpy 0.165169 Eh
Thermal correction to Gibbs Free Energy 0.106740 Eh
Sum of electronic and zero-point Energies -1337.346558 Eh
Sum of electronic and thermal Energies -1337.331853 Eh
Sum of electronic and thermal Enthalpies -1337.330909 Eh
Sum of electronic and thermal Free Energies -1337.389338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8074 3.4284 0.0023 5.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7610 -119.1478 -113.2506 -0.8353 0.0038 -0.0059

Report data Creative Commons License
This HTML file Creative Commons License