GENERAL INFO

Title: 000187954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1230.58563580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7097 -1.1948 -3.2486 3.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2426 -71.0394 -69.2458 -2.2801 -3.6614 1.2643

JOB |

Energies

Energy Value Units
SCF Done: -1230.58562038 Eh
Zero-point correction 0.170085 Eh
Thermal correction to Energy 0.181988 Eh
Thermal correction to Enthalpy 0.182932 Eh
Thermal correction to Gibbs Free Energy 0.131004 Eh
Sum of electronic and zero-point Energies -1230.415535 Eh
Sum of electronic and thermal Energies -1230.403632 Eh
Sum of electronic and thermal Enthalpies -1230.402688 Eh
Sum of electronic and thermal Free Energies -1230.454616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0058 -0.9125 3.1700 3.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6088 -71.0144 -67.6880 1.4220 -2.6219 -1.7155

Report data Creative Commons License
This HTML file Creative Commons License