GENERAL INFO

Title: 000181651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 4 O 4
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: -2331.91113558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 0.2341 2.9940 3.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3971 -99.2465 -99.4034 -5.9591 -0.5612 -6.1531

JOB |

Energies

Energy Value Units
SCF Done: -2331.91113999 Eh
Zero-point correction 0.067442 Eh
Thermal correction to Energy 0.081613 Eh
Thermal correction to Enthalpy 0.082557 Eh
Thermal correction to Gibbs Free Energy 0.024037 Eh
Sum of electronic and zero-point Energies -2331.843698 Eh
Sum of electronic and thermal Energies -2331.829527 Eh
Sum of electronic and thermal Enthalpies -2331.828583 Eh
Sum of electronic and thermal Free Energies -2331.887103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4618 1.0658 -2.7557 3.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3353 -100.5633 -96.1285 5.4720 -1.2148 6.3493

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