GENERAL INFO

Title: 000243222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Cl2O2
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: -1304.54933824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7351 -0.4084 -1.9699 4.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9954 -74.1274 -75.8599 1.6527 -3.5580 1.1228

JOB |

Energies

Energy Value Units
SCF Done: -1304.54934331 Eh
Zero-point correction 0.152351 Eh
Thermal correction to Energy 0.163804 Eh
Thermal correction to Enthalpy 0.164748 Eh
Thermal correction to Gibbs Free Energy 0.113616 Eh
Sum of electronic and zero-point Energies -1304.396992 Eh
Sum of electronic and thermal Energies -1304.385539 Eh
Sum of electronic and thermal Enthalpies -1304.384595 Eh
Sum of electronic and thermal Free Energies -1304.435727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7762 -0.0199 -1.9317 4.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9694 -74.2706 -76.3623 1.6075 -2.8036 1.7219

Report data Creative Commons License
This HTML file Creative Commons License