GENERAL INFO

Title: 000056061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 2 O 2
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: -1379.41447094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1097 0.9230 0.6290 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5835 -77.6727 -84.8815 -4.3941 -3.4138 -3.7449

JOB |

Energies

Energy Value Units
SCF Done: -1379.41450741 Eh
Zero-point correction 0.141535 Eh
Thermal correction to Energy 0.154249 Eh
Thermal correction to Enthalpy 0.155193 Eh
Thermal correction to Gibbs Free Energy 0.101649 Eh
Sum of electronic and zero-point Energies -1379.272972 Eh
Sum of electronic and thermal Energies -1379.260258 Eh
Sum of electronic and thermal Enthalpies -1379.259314 Eh
Sum of electronic and thermal Free Energies -1379.312858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1128 -1.0393 0.3841 3.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9346 -78.5346 -83.5819 -4.1037 2.4715 4.2346

Report data Creative Commons License
This HTML file Creative Commons License