GENERAL INFO

Title: 000128857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 1 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: -764.211343580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3221 0.6076 -0.2172 0.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0249 -48.7089 -45.8936 12.3470 -4.7714 0.8316

JOB |

Energies

Energy Value Units
SCF Done: -764.211352515 Eh
Zero-point correction 0.060520 Eh
Thermal correction to Energy 0.068093 Eh
Thermal correction to Enthalpy 0.069038 Eh
Thermal correction to Gibbs Free Energy 0.026452 Eh
Sum of electronic and zero-point Energies -764.150832 Eh
Sum of electronic and thermal Energies -764.143259 Eh
Sum of electronic and thermal Enthalpies -764.142315 Eh
Sum of electronic and thermal Free Energies -764.184900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2629 -0.6712 0.0188 0.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6879 -46.3418 -45.6924 13.1516 -0.0001 -0.0378

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