GENERAL INFO

Title: 000017556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1229.39761314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4026 3.1402 2.9460 4.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1626 -68.8744 -73.2407 -2.3356 1.8145 0.3040

JOB |

Energies

Energy Value Units
SCF Done: -1229.39762674 Eh
Zero-point correction 0.147622 Eh
Thermal correction to Energy 0.159065 Eh
Thermal correction to Enthalpy 0.160009 Eh
Thermal correction to Gibbs Free Energy 0.109499 Eh
Sum of electronic and zero-point Energies -1229.250005 Eh
Sum of electronic and thermal Energies -1229.238562 Eh
Sum of electronic and thermal Enthalpies -1229.237617 Eh
Sum of electronic and thermal Free Energies -1229.288128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1710 1.9046 -3.7020 4.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0100 -68.1952 -72.3723 2.1415 1.2683 -2.7268

Report data Creative Commons License
This HTML file Creative Commons License