GENERAL INFO

Title: 000042885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 1 O 1
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: -768.801685103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0108 2.2792 0.0146 2.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6637 -58.0099 -55.5332 -2.4929 -0.0213 -0.0194

JOB |

Energies

Energy Value Units
SCF Done: -768.801689165 Eh
Zero-point correction 0.134430 Eh
Thermal correction to Energy 0.144151 Eh
Thermal correction to Enthalpy 0.145095 Eh
Thermal correction to Gibbs Free Energy 0.098157 Eh
Sum of electronic and zero-point Energies -768.667259 Eh
Sum of electronic and thermal Energies -768.657538 Eh
Sum of electronic and thermal Enthalpies -768.656594 Eh
Sum of electronic and thermal Free Energies -768.703532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9285 -2.3139 0.0022 2.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0660 -58.2285 -55.5331 -3.4256 0.0021 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License