GENERAL INFO

Title: 000091658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 2 O 2
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: -1380.61886343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3443 1.8980 2.0733 3.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4107 -82.9413 -87.6839 4.4811 -0.4530 -0.0252

JOB |

Energies

Energy Value Units
SCF Done: -1380.61880637 Eh
Zero-point correction 0.162459 Eh
Thermal correction to Energy 0.176120 Eh
Thermal correction to Enthalpy 0.177064 Eh
Thermal correction to Gibbs Free Energy 0.120381 Eh
Sum of electronic and zero-point Energies -1380.456347 Eh
Sum of electronic and thermal Energies -1380.442686 Eh
Sum of electronic and thermal Enthalpies -1380.441742 Eh
Sum of electronic and thermal Free Energies -1380.498425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9081 2.2982 -0.8868 3.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3014 -81.8268 -85.5436 0.0067 -2.2881 2.9751

Report data Creative Commons License
This HTML file Creative Commons License