GENERAL INFO

Title: 000018844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1414.16382635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5561 0.0263 -1.2246 2.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8821 -72.3774 -87.5573 4.3986 -5.9321 -1.1432

JOB |

Energies

Energy Value Units
SCF Done: -1414.16386463 Eh
Zero-point correction 0.095990 Eh
Thermal correction to Energy 0.107284 Eh
Thermal correction to Enthalpy 0.108228 Eh
Thermal correction to Gibbs Free Energy 0.057341 Eh
Sum of electronic and zero-point Energies -1414.067875 Eh
Sum of electronic and thermal Energies -1414.056580 Eh
Sum of electronic and thermal Enthalpies -1414.055636 Eh
Sum of electronic and thermal Free Energies -1414.106523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4199 -0.7127 1.2923 2.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8082 -70.7460 -87.8352 -1.7068 -5.3228 3.1226

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