GENERAL INFO

Title: 000123460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1 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: -840.620632224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6005 -1.8691 -0.3993 3.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3294 -53.9120 -58.0988 -0.4988 6.9243 2.1546

JOB |

Energies

Energy Value Units
SCF Done: -840.620635420 Eh
Zero-point correction 0.087411 Eh
Thermal correction to Energy 0.096621 Eh
Thermal correction to Enthalpy 0.097565 Eh
Thermal correction to Gibbs Free Energy 0.050978 Eh
Sum of electronic and zero-point Energies -840.533225 Eh
Sum of electronic and thermal Energies -840.524014 Eh
Sum of electronic and thermal Enthalpies -840.523070 Eh
Sum of electronic and thermal Free Energies -840.569658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3607 0.2177 -2.1897 3.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1037 -55.0960 -54.7935 -7.7506 -2.2235 -1.2938

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