GENERAL INFO

Title: 000010808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1226.04091841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7425 1.1713 1.3062 4.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9415 -62.9648 -62.2602 -1.9776 -1.8967 -1.6415

JOB |

Energies

Energy Value Units
SCF Done: -1226.04090283 Eh
Zero-point correction 0.097131 Eh
Thermal correction to Energy 0.106699 Eh
Thermal correction to Enthalpy 0.107643 Eh
Thermal correction to Gibbs Free Energy 0.059414 Eh
Sum of electronic and zero-point Energies -1225.943772 Eh
Sum of electronic and thermal Energies -1225.934204 Eh
Sum of electronic and thermal Enthalpies -1225.933260 Eh
Sum of electronic and thermal Free Energies -1225.981489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6632 0.1098 -1.9115 4.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1282 -61.0559 -64.6452 0.1385 -1.7009 0.6803

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