GENERAL INFO

Title: 000078071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53392
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: -805.895235825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8019 0.4796 1.4404 3.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3860 -59.0459 -53.1214 2.8150 -6.2104 0.4932

JOB |

Energies

Energy Value Units
SCF Done: -805.895253171 Eh
Zero-point correction 0.136995 Eh
Thermal correction to Energy 0.145468 Eh
Thermal correction to Enthalpy 0.146412 Eh
Thermal correction to Gibbs Free Energy 0.101540 Eh
Sum of electronic and zero-point Energies -805.758258 Eh
Sum of electronic and thermal Energies -805.749785 Eh
Sum of electronic and thermal Enthalpies -805.748841 Eh
Sum of electronic and thermal Free Energies -805.793713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9474 0.4921 1.1075 3.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1315 -59.0853 -51.9809 2.1909 -5.8827 1.1518

Report data Creative Commons License
This HTML file Creative Commons License