GENERAL INFO

Title: 000022321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19182
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: -766.673268796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7763 -0.7635 -0.0264 2.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4844 -53.1195 -46.8803 3.1627 -0.0549 0.0504

JOB |

Energies

Energy Value Units
SCF Done: -766.673258393 Eh
Zero-point correction 0.106705 Eh
Thermal correction to Energy 0.115365 Eh
Thermal correction to Enthalpy 0.116309 Eh
Thermal correction to Gibbs Free Energy 0.071187 Eh
Sum of electronic and zero-point Energies -766.566554 Eh
Sum of electronic and thermal Energies -766.557893 Eh
Sum of electronic and thermal Enthalpies -766.556949 Eh
Sum of electronic and thermal Free Energies -766.602071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7535 -0.8424 0.0198 2.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1420 -53.0197 -46.8806 -3.5099 0.0129 0.0751

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