GENERAL INFO

Title: 000244508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7Cl3O3
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: -1799.77510085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1604 0.5768 -2.2252 4.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5957 -81.1829 -88.4192 -0.4036 -2.8960 -4.9083

JOB |

Energies

Energy Value Units
SCF Done: -1799.77508814 Eh
Zero-point correction 0.118314 Eh
Thermal correction to Energy 0.131638 Eh
Thermal correction to Enthalpy 0.132582 Eh
Thermal correction to Gibbs Free Energy 0.074341 Eh
Sum of electronic and zero-point Energies -1799.656774 Eh
Sum of electronic and thermal Energies -1799.643450 Eh
Sum of electronic and thermal Enthalpies -1799.642506 Eh
Sum of electronic and thermal Free Energies -1799.700747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1074 -1.0404 -2.1518 4.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7701 -78.5396 -90.9199 1.4211 4.4543 0.4375

Report data Creative Commons License
This HTML file Creative Commons License