GENERAL INFO

Title: 000246749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl2O
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: -1268.66338578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0349 4.0259 -0.2634 4.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2537 -81.1939 -74.4169 -0.1868 0.3628 -5.3558

JOB |

Energies

Energy Value Units
SCF Done: -1268.66336442 Eh
Zero-point correction 0.177800 Eh
Thermal correction to Energy 0.189956 Eh
Thermal correction to Enthalpy 0.190900 Eh
Thermal correction to Gibbs Free Energy 0.134921 Eh
Sum of electronic and zero-point Energies -1268.485565 Eh
Sum of electronic and thermal Energies -1268.473408 Eh
Sum of electronic and thermal Enthalpies -1268.472464 Eh
Sum of electronic and thermal Free Energies -1268.528444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0476 -3.9214 -0.9504 4.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2716 -79.3014 -72.8338 -0.0530 -0.2356 4.2376

Report data Creative Commons License
This HTML file Creative Commons License