GENERAL INFO

Title: 000243734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl4O2
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: -2375.52324005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8163 -0.0429 3.1777 3.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3604 -115.3167 -127.1960 -0.1077 9.4567 0.1864

JOB |

Energies

Energy Value Units
SCF Done: -2375.52322398 Eh
Zero-point correction 0.155529 Eh
Thermal correction to Energy 0.172557 Eh
Thermal correction to Enthalpy 0.173501 Eh
Thermal correction to Gibbs Free Energy 0.108067 Eh
Sum of electronic and zero-point Energies -2375.367695 Eh
Sum of electronic and thermal Energies -2375.350667 Eh
Sum of electronic and thermal Enthalpies -2375.349723 Eh
Sum of electronic and thermal Free Energies -2375.415157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9268 0.0201 -3.1472 3.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0151 -115.3142 -126.1087 -0.0748 9.6164 0.0223

Report data Creative Commons License
This HTML file Creative Commons License