GENERAL INFO

Title: 000271829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171720
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: -1417.52611455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9406 -3.8494 1.0429 4.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8452 -98.8102 -89.7408 6.2030 -2.0004 0.2920

JOB |

Energies

Energy Value Units
SCF Done: -1417.52613683 Eh
Zero-point correction 0.147175 Eh
Thermal correction to Energy 0.159791 Eh
Thermal correction to Enthalpy 0.160735 Eh
Thermal correction to Gibbs Free Energy 0.107372 Eh
Sum of electronic and zero-point Energies -1417.378962 Eh
Sum of electronic and thermal Energies -1417.366346 Eh
Sum of electronic and thermal Enthalpies -1417.365402 Eh
Sum of electronic and thermal Free Energies -1417.418765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2066 3.0610 0.1362 4.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4491 -101.5542 -90.1322 2.2873 0.2939 -0.3815

Report data Creative Commons License
This HTML file Creative Commons License