GENERAL INFO

Title: 000088769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 2 O 3
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: -1299.97204424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.4576 0.0002 4.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9533 -68.6557 -62.2794 0.0001 0.0563 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1299.97204423 Eh
Zero-point correction 0.077353 Eh
Thermal correction to Energy 0.087640 Eh
Thermal correction to Enthalpy 0.088584 Eh
Thermal correction to Gibbs Free Energy 0.038299 Eh
Sum of electronic and zero-point Energies -1299.894691 Eh
Sum of electronic and thermal Energies -1299.884405 Eh
Sum of electronic and thermal Enthalpies -1299.883461 Eh
Sum of electronic and thermal Free Energies -1299.933745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.4576 0.0001 4.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9534 -70.6827 -62.2793 0.0000 0.0263 0.0000

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