GENERAL INFO

Title: 000138720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 3 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: -1723.42926662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3880 -0.2678 0.0796 3.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1032 -83.9738 -76.0855 0.8364 -0.6583 -1.2243

JOB |

Energies

Energy Value Units
SCF Done: -1723.42925848 Eh
Zero-point correction 0.091087 Eh
Thermal correction to Energy 0.102836 Eh
Thermal correction to Enthalpy 0.103781 Eh
Thermal correction to Gibbs Free Energy 0.049669 Eh
Sum of electronic and zero-point Energies -1723.338171 Eh
Sum of electronic and thermal Energies -1723.326422 Eh
Sum of electronic and thermal Enthalpies -1723.325478 Eh
Sum of electronic and thermal Free Energies -1723.379590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3771 -0.3733 -0.1097 3.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9960 -84.0931 -76.1452 -0.8381 -0.5628 1.3238

Report data Creative Commons License
This HTML file Creative Commons License