GENERAL INFO

Title: 000162049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 2 O 1
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: -1112.83730551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4914 0.9826 0.9711 2.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8882 -52.0624 -49.3463 -8.1204 -2.2207 0.7617

JOB |

Energies

Energy Value Units
SCF Done: -1112.83734385 Eh
Zero-point correction 0.088151 Eh
Thermal correction to Energy 0.095846 Eh
Thermal correction to Enthalpy 0.096791 Eh
Thermal correction to Gibbs Free Energy 0.054851 Eh
Sum of electronic and zero-point Energies -1112.749193 Eh
Sum of electronic and thermal Energies -1112.741497 Eh
Sum of electronic and thermal Enthalpies -1112.740553 Eh
Sum of electronic and thermal Free Energies -1112.782492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0082 1.4522 -1.0037 2.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0794 -46.1219 -49.3445 7.0397 -1.0532 -2.0708

Report data Creative Commons License
This HTML file Creative Commons License