GENERAL INFO

Title: 000298294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl2O4
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: -1494.06257371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6444 1.2421 -0.4114 1.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8216 -88.2500 -90.6134 6.5310 3.6474 -0.0983

JOB |

Energies

Energy Value Units
SCF Done: -1494.06250896 Eh
Zero-point correction 0.190381 Eh
Thermal correction to Energy 0.205053 Eh
Thermal correction to Enthalpy 0.205998 Eh
Thermal correction to Gibbs Free Energy 0.147895 Eh
Sum of electronic and zero-point Energies -1493.872128 Eh
Sum of electronic and thermal Energies -1493.857456 Eh
Sum of electronic and thermal Enthalpies -1493.856511 Eh
Sum of electronic and thermal Free Energies -1493.914614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0945 -1.3953 -0.4137 1.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6725 -86.1618 -90.3277 -3.0089 -2.5824 -1.8843

Report data Creative Commons License
This HTML file Creative Commons License