GENERAL INFO

Title: 000244200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl4O2
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: -2336.28857347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2718 2.4644 0.2801 2.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4367 -112.0232 -121.3768 -7.0535 -0.1269 -1.1293

JOB |

Energies

Energy Value Units
SCF Done: -2336.28858286 Eh
Zero-point correction 0.129884 Eh
Thermal correction to Energy 0.145115 Eh
Thermal correction to Enthalpy 0.146059 Eh
Thermal correction to Gibbs Free Energy 0.083764 Eh
Sum of electronic and zero-point Energies -2336.158698 Eh
Sum of electronic and thermal Energies -2336.143468 Eh
Sum of electronic and thermal Enthalpies -2336.142524 Eh
Sum of electronic and thermal Free Energies -2336.204819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3022 -2.3052 0.9056 2.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1764 -114.6706 -118.4654 6.6299 -3.0397 -4.4938

Report data Creative Commons License
This HTML file Creative Commons License