GENERAL INFO

Title: 000069400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -841.786173432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0125 -1.5346 -0.0189 4.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7287 -58.2342 -52.5112 2.5418 0.0464 -0.0335

JOB |

Energies

Energy Value Units
SCF Done: -841.786176549 Eh
Zero-point correction 0.110157 Eh
Thermal correction to Energy 0.119856 Eh
Thermal correction to Enthalpy 0.120800 Eh
Thermal correction to Gibbs Free Energy 0.073198 Eh
Sum of electronic and zero-point Energies -841.676019 Eh
Sum of electronic and thermal Energies -841.666321 Eh
Sum of electronic and thermal Enthalpies -841.665377 Eh
Sum of electronic and thermal Free Energies -841.712979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9141 -1.7708 0.0080 4.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5357 -58.4152 -52.5110 -2.7523 0.0243 0.0045

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