GENERAL INFO

Title: 000079680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -765.451414258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0919 0.5019 0.5571 2.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9891 -44.8202 -54.7182 0.1858 -6.8978 -1.2694

JOB |

Energies

Energy Value Units
SCF Done: -765.451401662 Eh
Zero-point correction 0.082156 Eh
Thermal correction to Energy 0.090372 Eh
Thermal correction to Enthalpy 0.091316 Eh
Thermal correction to Gibbs Free Energy 0.047595 Eh
Sum of electronic and zero-point Energies -765.369246 Eh
Sum of electronic and thermal Energies -765.361030 Eh
Sum of electronic and thermal Enthalpies -765.360085 Eh
Sum of electronic and thermal Free Energies -765.403806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1776 0.4431 0.0022 2.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3617 -53.9524 -45.1856 -6.9893 0.0237 -0.0167

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