GENERAL INFO

Title: 000253766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9ClO2
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: -805.863660030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0661 3.5578 1.6231 4.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1203 -57.8505 -54.1045 -3.5866 0.6891 1.6653

JOB |

Energies

Energy Value Units
SCF Done: -805.863624358 Eh
Zero-point correction 0.133986 Eh
Thermal correction to Energy 0.143505 Eh
Thermal correction to Enthalpy 0.144449 Eh
Thermal correction to Gibbs Free Energy 0.097648 Eh
Sum of electronic and zero-point Energies -805.729638 Eh
Sum of electronic and thermal Energies -805.720119 Eh
Sum of electronic and thermal Enthalpies -805.719175 Eh
Sum of electronic and thermal Free Energies -805.765976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5012 -4.1329 0.4808 4.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6641 -54.7965 -55.1432 -2.9444 -1.7315 -3.2855

Report data Creative Commons License
This HTML file Creative Commons License