GENERAL INFO

Title: 000074785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 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: -1068.01363319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0493 -3.8754 -0.1172 4.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2446 -81.2732 -81.3754 1.8885 0.4197 0.0823

JOB |

Energies

Energy Value Units
SCF Done: -1068.01364598 Eh
Zero-point correction 0.116107 Eh
Thermal correction to Energy 0.127696 Eh
Thermal correction to Enthalpy 0.128641 Eh
Thermal correction to Gibbs Free Energy 0.076139 Eh
Sum of electronic and zero-point Energies -1067.897539 Eh
Sum of electronic and thermal Energies -1067.885950 Eh
Sum of electronic and thermal Enthalpies -1067.885005 Eh
Sum of electronic and thermal Free Energies -1067.937507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3708 -3.7753 -0.0175 4.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1878 -79.2237 -81.3972 1.5966 0.1518 -0.0738

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