GENERAL INFO

Title: 000010807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -805.928121849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0896 1.9150 -0.1276 2.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5381 -52.8205 -60.3689 -4.5614 1.5681 -2.2017

JOB |

Energies

Energy Value Units
SCF Done: -805.928109724 Eh
Zero-point correction 0.134268 Eh
Thermal correction to Energy 0.144135 Eh
Thermal correction to Enthalpy 0.145079 Eh
Thermal correction to Gibbs Free Energy 0.097766 Eh
Sum of electronic and zero-point Energies -805.793842 Eh
Sum of electronic and thermal Energies -805.783975 Eh
Sum of electronic and thermal Enthalpies -805.783030 Eh
Sum of electronic and thermal Free Energies -805.830344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9178 0.5606 2.0143 2.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7909 -58.4809 -55.9055 -3.0587 -3.4533 3.7359

Report data Creative Commons License
This HTML file Creative Commons License