GENERAL INFO

Title: 000256296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl3O2
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: -1842.41260857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9145 0.8692 1.1482 2.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1899 -101.4776 -100.9082 -8.0511 -4.1815 0.6030

JOB |

Energies

Energy Value Units
SCF Done: -1842.41259521 Eh
Zero-point correction 0.197567 Eh
Thermal correction to Energy 0.213764 Eh
Thermal correction to Enthalpy 0.214709 Eh
Thermal correction to Gibbs Free Energy 0.151539 Eh
Sum of electronic and zero-point Energies -1842.215028 Eh
Sum of electronic and thermal Energies -1842.198831 Eh
Sum of electronic and thermal Enthalpies -1842.197887 Eh
Sum of electronic and thermal Free Energies -1842.261056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9266 0.6450 1.2689 2.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4170 -101.2486 -100.7971 -6.6683 -7.0264 0.2404

Report data Creative Commons License
This HTML file Creative Commons License