GENERAL INFO

Title: 000079378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51394
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: -805.920121184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5418 -2.2251 0.0285 4.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8718 -57.9275 -53.2470 -5.5251 0.0832 -0.0213

JOB |

Energies

Energy Value Units
SCF Done: -805.920130209 Eh
Zero-point correction 0.134352 Eh
Thermal correction to Energy 0.143404 Eh
Thermal correction to Enthalpy 0.144349 Eh
Thermal correction to Gibbs Free Energy 0.098854 Eh
Sum of electronic and zero-point Energies -805.785778 Eh
Sum of electronic and thermal Energies -805.776726 Eh
Sum of electronic and thermal Enthalpies -805.775782 Eh
Sum of electronic and thermal Free Energies -805.821276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4937 -2.3000 0.0221 4.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8093 -58.2475 -53.2471 -4.6740 0.0524 -0.0373

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