GENERAL INFO

Title: 000291893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9Cl3O2
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: -1763.94514201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1125 0.8835 0.1355 1.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1249 -87.6612 -95.3742 -3.6918 2.8583 -2.7936

JOB |

Energies

Energy Value Units
SCF Done: -1763.94514722 Eh
Zero-point correction 0.144228 Eh
Thermal correction to Energy 0.157623 Eh
Thermal correction to Enthalpy 0.158567 Eh
Thermal correction to Gibbs Free Energy 0.100453 Eh
Sum of electronic and zero-point Energies -1763.800919 Eh
Sum of electronic and thermal Energies -1763.787524 Eh
Sum of electronic and thermal Enthalpies -1763.786580 Eh
Sum of electronic and thermal Free Energies -1763.844694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0324 -0.7917 -0.5868 1.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4141 -93.9974 -89.3780 0.4563 -3.3754 3.9285

Report data Creative Commons License
This HTML file Creative Commons License