GENERAL INFO

Title: 000028659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22900
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: -766.670904833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6822 1.9241 -0.5059 2.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0799 -46.3013 -54.0387 -3.9117 -2.7218 0.7378

JOB |

Energies

Energy Value Units
SCF Done: -766.670914010 Eh
Zero-point correction 0.106269 Eh
Thermal correction to Energy 0.114873 Eh
Thermal correction to Enthalpy 0.115817 Eh
Thermal correction to Gibbs Free Energy 0.071939 Eh
Sum of electronic and zero-point Energies -766.564645 Eh
Sum of electronic and thermal Energies -766.556041 Eh
Sum of electronic and thermal Enthalpies -766.555097 Eh
Sum of electronic and thermal Free Energies -766.598975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5367 0.6988 -1.9847 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0408 -49.8547 -50.6794 -5.1190 0.4469 -3.5656

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