GENERAL INFO

Title: 000211144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9ClO2
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: -805.922758649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9834 -3.5441 -0.0869 4.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6179 -60.9358 -52.7161 1.9528 0.0054 -0.2376

JOB |

Energies

Energy Value Units
SCF Done: -805.922678197 Eh
Zero-point correction 0.133297 Eh
Thermal correction to Energy 0.143359 Eh
Thermal correction to Enthalpy 0.144303 Eh
Thermal correction to Gibbs Free Energy 0.097285 Eh
Sum of electronic and zero-point Energies -805.789382 Eh
Sum of electronic and thermal Energies -805.779320 Eh
Sum of electronic and thermal Enthalpies -805.778375 Eh
Sum of electronic and thermal Free Energies -805.825393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4705 3.2248 0.0080 4.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1173 -59.7254 -52.7096 2.4733 0.0341 0.0262

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