GENERAL INFO

Title: 000297173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2O3
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: -1454.63985044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2337 0.9445 2.2018 4.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6115 -101.7210 -84.4260 -1.6880 -4.6506 -3.7275

JOB |

Energies

Energy Value Units
SCF Done: -1454.63980828 Eh
Zero-point correction 0.150237 Eh
Thermal correction to Energy 0.161845 Eh
Thermal correction to Enthalpy 0.162790 Eh
Thermal correction to Gibbs Free Energy 0.111514 Eh
Sum of electronic and zero-point Energies -1454.489571 Eh
Sum of electronic and thermal Energies -1454.477963 Eh
Sum of electronic and thermal Enthalpies -1454.477019 Eh
Sum of electronic and thermal Free Energies -1454.528294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3949 -0.8093 1.9215 4.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5472 -101.5478 -83.5056 -2.7572 4.4698 -1.4506

Report data Creative Commons License
This HTML file Creative Commons License