GENERAL INFO

Title: 000244491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O2
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: -1417.51318993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9467 -2.2368 -0.5011 4.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4630 -87.6578 -91.5525 -5.2639 -2.7269 2.0879

JOB |

Energies

Energy Value Units
SCF Done: -1417.51317984 Eh
Zero-point correction 0.147724 Eh
Thermal correction to Energy 0.160843 Eh
Thermal correction to Enthalpy 0.161787 Eh
Thermal correction to Gibbs Free Energy 0.104003 Eh
Sum of electronic and zero-point Energies -1417.365456 Eh
Sum of electronic and thermal Energies -1417.352337 Eh
Sum of electronic and thermal Enthalpies -1417.351392 Eh
Sum of electronic and thermal Free Energies -1417.409177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0198 1.5421 -1.5141 4.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5639 -89.0639 -89.4857 -2.3383 3.1222 -3.2395

Report data Creative Commons License
This HTML file Creative Commons License