GENERAL INFO

Title: 000119594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -1262.89097564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3977 -1.1170 0.0063 3.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9090 -60.0471 -66.1058 -0.3530 0.0001 -0.0319

JOB |

Energies

Energy Value Units
SCF Done: -1262.89097616 Eh
Zero-point correction 0.081375 Eh
Thermal correction to Energy 0.089966 Eh
Thermal correction to Enthalpy 0.090910 Eh
Thermal correction to Gibbs Free Energy 0.045946 Eh
Sum of electronic and zero-point Energies -1262.809601 Eh
Sum of electronic and thermal Energies -1262.801010 Eh
Sum of electronic and thermal Enthalpies -1262.800066 Eh
Sum of electronic and thermal Free Energies -1262.845030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3987 0.0005 -1.1140 3.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0140 -66.1060 -59.9981 0.0000 0.2217 -0.0037

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