GENERAL INFO

Title: 000007751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -766.668968821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4895 2.0771 -0.0258 4.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4989 -51.1865 -46.9012 4.7159 -0.0618 -0.0304

JOB |

Energies

Energy Value Units
SCF Done: -766.668981841 Eh
Zero-point correction 0.106377 Eh
Thermal correction to Energy 0.114008 Eh
Thermal correction to Enthalpy 0.114953 Eh
Thermal correction to Gibbs Free Energy 0.073246 Eh
Sum of electronic and zero-point Energies -766.562605 Eh
Sum of electronic and thermal Energies -766.554973 Eh
Sum of electronic and thermal Enthalpies -766.554029 Eh
Sum of electronic and thermal Free Energies -766.595735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4335 -2.1686 0.0224 4.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5315 -51.6061 -46.9012 -3.9419 0.0436 -0.0370

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