GENERAL INFO

Title: 000231273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4Cl2O
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: -1111.60522040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1225 -0.1696 -0.2736 0.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0117 -48.3405 -46.3102 2.1309 0.6115 0.3405

JOB |

Energies

Energy Value Units
SCF Done: -1111.60522179 Eh
Zero-point correction 0.064753 Eh
Thermal correction to Energy 0.071846 Eh
Thermal correction to Enthalpy 0.072790 Eh
Thermal correction to Gibbs Free Energy 0.032144 Eh
Sum of electronic and zero-point Energies -1111.540469 Eh
Sum of electronic and thermal Energies -1111.533376 Eh
Sum of electronic and thermal Enthalpies -1111.532432 Eh
Sum of electronic and thermal Free Energies -1111.573078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1273 0.1433 -0.2862 0.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7022 -48.6188 -46.2750 2.5439 -0.8368 -0.1268

Report data Creative Commons License
This HTML file Creative Commons License