GENERAL INFO

Title: 000069341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42344
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: -805.930335624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1872 -0.5633 0.0101 3.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1205 -60.3330 -53.1025 2.4601 -0.0599 0.2960

JOB |

Energies

Energy Value Units
SCF Done: -805.930331203 Eh
Zero-point correction 0.134650 Eh
Thermal correction to Energy 0.144606 Eh
Thermal correction to Enthalpy 0.145550 Eh
Thermal correction to Gibbs Free Energy 0.096818 Eh
Sum of electronic and zero-point Energies -805.795682 Eh
Sum of electronic and thermal Energies -805.785725 Eh
Sum of electronic and thermal Enthalpies -805.784781 Eh
Sum of electronic and thermal Free Energies -805.833514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1612 -0.6943 0.0072 3.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5078 -60.2640 -53.0909 2.6050 0.0200 -0.0003

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