GENERAL INFO

Title: 000031432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20202
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: -1229.38842311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3098 -0.0371 3.0300 4.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8104 -68.5808 -71.8575 -0.0126 0.8830 0.0584

JOB |

Energies

Energy Value Units
SCF Done: -1229.38842436 Eh
Zero-point correction 0.147125 Eh
Thermal correction to Energy 0.157669 Eh
Thermal correction to Enthalpy 0.158613 Eh
Thermal correction to Gibbs Free Energy 0.110871 Eh
Sum of electronic and zero-point Energies -1229.241300 Eh
Sum of electronic and thermal Energies -1229.230755 Eh
Sum of electronic and thermal Enthalpies -1229.229811 Eh
Sum of electronic and thermal Free Energies -1229.277554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1445 -0.0010 -3.2016 4.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0393 -68.5795 -72.3602 0.0041 -0.3392 -0.0074

Report data Creative Commons License
This HTML file Creative Commons License