GENERAL INFO

Title: 000242711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18Cl2O4
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: -1649.91720607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0138 2.3409 -0.0410 2.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9113 -125.1565 -117.6457 -0.3225 -35.3037 0.1818

JOB |

Energies

Energy Value Units
SCF Done: -1649.91717176 Eh
Zero-point correction 0.278861 Eh
Thermal correction to Energy 0.298624 Eh
Thermal correction to Enthalpy 0.299568 Eh
Thermal correction to Gibbs Free Energy 0.223432 Eh
Sum of electronic and zero-point Energies -1649.638311 Eh
Sum of electronic and thermal Energies -1649.618548 Eh
Sum of electronic and thermal Enthalpies -1649.617603 Eh
Sum of electronic and thermal Free Energies -1649.693739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 0.0662 -2.3401 2.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0854 -113.4818 -125.3757 -36.8345 -0.6776 0.3002

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