GENERAL INFO

Title: 000239544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Cl3O3
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: -2068.57917923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3770 2.0208 1.0732 3.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5767 -125.0679 -122.1743 17.2548 -0.3674 -0.9848

JOB |

Energies

Energy Value Units
SCF Done: -2068.57908753 Eh
Zero-point correction 0.201635 Eh
Thermal correction to Energy 0.220919 Eh
Thermal correction to Enthalpy 0.221863 Eh
Thermal correction to Gibbs Free Energy 0.147191 Eh
Sum of electronic and zero-point Energies -2068.377453 Eh
Sum of electronic and thermal Energies -2068.358169 Eh
Sum of electronic and thermal Enthalpies -2068.357225 Eh
Sum of electronic and thermal Free Energies -2068.431897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3842 0.4678 2.2321 3.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7906 -122.8225 -125.0437 12.4210 14.7017 -1.4799

Report data Creative Commons License
This HTML file Creative Commons License