GENERAL INFO

Title: 000069399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42284
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: -1226.04978558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8360 -2.1935 -1.4988 3.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1966 -64.0406 -59.1394 4.0102 4.5287 1.4313

JOB |

Energies

Energy Value Units
SCF Done: -1226.04973784 Eh
Zero-point correction 0.098027 Eh
Thermal correction to Energy 0.107365 Eh
Thermal correction to Enthalpy 0.108309 Eh
Thermal correction to Gibbs Free Energy 0.060392 Eh
Sum of electronic and zero-point Energies -1225.951710 Eh
Sum of electronic and thermal Energies -1225.942373 Eh
Sum of electronic and thermal Enthalpies -1225.941429 Eh
Sum of electronic and thermal Free Energies -1225.989345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5733 -2.5288 1.4427 3.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3551 -63.1537 -58.8359 -3.2569 4.3166 -2.3708

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