GENERAL INFO

Title: 000097988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -767.837796132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9683 -0.2958 0.0913 1.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0309 -56.3888 -47.1161 -0.7370 -3.3335 1.1361

JOB |

Energies

Energy Value Units
SCF Done: -767.837794249 Eh
Zero-point correction 0.129228 Eh
Thermal correction to Energy 0.138060 Eh
Thermal correction to Enthalpy 0.139004 Eh
Thermal correction to Gibbs Free Energy 0.094809 Eh
Sum of electronic and zero-point Energies -767.708566 Eh
Sum of electronic and thermal Energies -767.699734 Eh
Sum of electronic and thermal Enthalpies -767.698790 Eh
Sum of electronic and thermal Free Energies -767.742985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8793 -0.6418 -0.1608 1.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5957 -56.5651 -46.6392 -1.1288 -3.1891 0.5290

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