GENERAL INFO

Title: 000102621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1264.07209089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9085 1.4822 -2.0477 2.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7572 -63.1963 -68.6401 4.9906 4.2459 -0.0941

JOB |

Energies

Energy Value Units
SCF Done: -1264.07206306 Eh
Zero-point correction 0.101820 Eh
Thermal correction to Energy 0.111678 Eh
Thermal correction to Enthalpy 0.112622 Eh
Thermal correction to Gibbs Free Energy 0.065922 Eh
Sum of electronic and zero-point Energies -1263.970243 Eh
Sum of electronic and thermal Energies -1263.960385 Eh
Sum of electronic and thermal Enthalpies -1263.959441 Eh
Sum of electronic and thermal Free Energies -1264.006141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9056 -0.6011 2.4565 2.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6767 -63.4041 -67.7253 -5.8038 -2.9711 -2.1007

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