GENERAL INFO

Title: 000228731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13ClO3
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: -997.585156247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9249 1.9870 1.6405 2.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2104 -81.7079 -80.9787 -1.7836 -5.1719 3.3973

JOB |

Energies

Energy Value Units
SCF Done: -997.585178181 Eh
Zero-point correction 0.198123 Eh
Thermal correction to Energy 0.212919 Eh
Thermal correction to Enthalpy 0.213863 Eh
Thermal correction to Gibbs Free Energy 0.152681 Eh
Sum of electronic and zero-point Energies -997.387055 Eh
Sum of electronic and thermal Energies -997.372259 Eh
Sum of electronic and thermal Enthalpies -997.371315 Eh
Sum of electronic and thermal Free Energies -997.432497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9405 -1.6094 -2.0046 2.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0077 -82.2288 -79.9554 0.5325 5.2028 3.4280

Report data Creative Commons License
This HTML file Creative Commons License