GENERAL INFO

Title: 000083542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55327
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: -805.936868592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4000 2.2435 -2.2317 3.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0303 -53.0475 -57.3719 5.2708 3.3327 1.7603

JOB |

Energies

Energy Value Units
SCF Done: -805.936858451 Eh
Zero-point correction 0.134263 Eh
Thermal correction to Energy 0.143787 Eh
Thermal correction to Enthalpy 0.144731 Eh
Thermal correction to Gibbs Free Energy 0.099414 Eh
Sum of electronic and zero-point Energies -805.802595 Eh
Sum of electronic and thermal Energies -805.793072 Eh
Sum of electronic and thermal Enthalpies -805.792128 Eh
Sum of electronic and thermal Free Energies -805.837444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4296 1.6159 -2.3492 3.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4900 -49.0951 -58.0235 1.3143 2.7924 2.2562

Report data Creative Commons License
This HTML file Creative Commons License