GENERAL INFO

Title: 000017555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11632
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: -1229.38970949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5423 -2.1212 2.3430 4.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9849 -72.8788 -67.2254 1.4845 -2.6803 0.5723

JOB |

Energies

Energy Value Units
SCF Done: -1229.38969732 Eh
Zero-point correction 0.148111 Eh
Thermal correction to Energy 0.159467 Eh
Thermal correction to Enthalpy 0.160411 Eh
Thermal correction to Gibbs Free Energy 0.108295 Eh
Sum of electronic and zero-point Energies -1229.241587 Eh
Sum of electronic and thermal Energies -1229.230230 Eh
Sum of electronic and thermal Enthalpies -1229.229286 Eh
Sum of electronic and thermal Free Energies -1229.281403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5219 1.2233 2.9318 4.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3945 -72.0803 -68.2840 0.0886 1.5262 -2.5526

Report data Creative Commons License
This HTML file Creative Commons License