GENERAL INFO

Title: 000016048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10999
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: -766.689047889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0777 2.9029 -0.3285 2.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0022 -50.8272 -52.4297 -3.0330 4.1235 -1.6276

JOB |

Energies

Energy Value Units
SCF Done: -766.689051787 Eh
Zero-point correction 0.106873 Eh
Thermal correction to Energy 0.114974 Eh
Thermal correction to Enthalpy 0.115918 Eh
Thermal correction to Gibbs Free Energy 0.073150 Eh
Sum of electronic and zero-point Energies -766.582179 Eh
Sum of electronic and thermal Energies -766.574078 Eh
Sum of electronic and thermal Enthalpies -766.573133 Eh
Sum of electronic and thermal Free Energies -766.615902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2870 2.7373 -0.9821 2.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3729 -47.5430 -53.4249 4.6787 2.7544 0.8388

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