GENERAL INFO

Title: 000005758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1339.01783907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4944 -0.0013 -1.3568 2.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8732 -76.5271 -82.5722 0.0030 -6.2250 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1339.01784214 Eh
Zero-point correction 0.092315 Eh
Thermal correction to Energy 0.102494 Eh
Thermal correction to Enthalpy 0.103438 Eh
Thermal correction to Gibbs Free Energy 0.053488 Eh
Sum of electronic and zero-point Energies -1338.925527 Eh
Sum of electronic and thermal Energies -1338.915348 Eh
Sum of electronic and thermal Enthalpies -1338.914404 Eh
Sum of electronic and thermal Free Energies -1338.964354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 2.4678 1.4046 2.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5271 -60.9774 -82.8521 0.0016 -0.0033 -5.6750

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