GENERAL INFO

Title: 000225826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134351
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: -1417.52548967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4588 2.2458 0.4676 2.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3366 -85.5857 -87.9348 3.2024 8.9167 -5.5339

JOB |

Energies

Energy Value Units
SCF Done: -1417.52545876 Eh
Zero-point correction 0.147589 Eh
Thermal correction to Energy 0.160904 Eh
Thermal correction to Enthalpy 0.161848 Eh
Thermal correction to Gibbs Free Energy 0.102151 Eh
Sum of electronic and zero-point Energies -1417.377870 Eh
Sum of electronic and thermal Energies -1417.364555 Eh
Sum of electronic and thermal Enthalpies -1417.363611 Eh
Sum of electronic and thermal Free Energies -1417.423308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5940 -1.9920 1.0729 2.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2861 -81.8629 -90.2409 0.2694 -9.6864 3.4077

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