GENERAL INFO

Title: 000178816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1417.53806005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0019 1.8122 1.4815 3.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1904 -85.1917 -93.7767 1.1221 -0.9362 2.9601

JOB |

Energies

Energy Value Units
SCF Done: -1417.53804985 Eh
Zero-point correction 0.147943 Eh
Thermal correction to Energy 0.160958 Eh
Thermal correction to Enthalpy 0.161902 Eh
Thermal correction to Gibbs Free Energy 0.106367 Eh
Sum of electronic and zero-point Energies -1417.390107 Eh
Sum of electronic and thermal Energies -1417.377092 Eh
Sum of electronic and thermal Enthalpies -1417.376148 Eh
Sum of electronic and thermal Free Energies -1417.431683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0452 -1.6762 -1.5795 3.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3725 -85.2718 -92.9357 -2.1456 0.8012 4.0383

Report data Creative Commons License
This HTML file Creative Commons License