GENERAL INFO

Title: 000016627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -804.703789351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3807 -0.2636 -1.8879 1.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3603 -55.5347 -54.5663 -11.5053 -2.9662 0.5526

JOB |

Energies

Energy Value Units
SCF Done: -804.703771507 Eh
Zero-point correction 0.111780 Eh
Thermal correction to Energy 0.120771 Eh
Thermal correction to Enthalpy 0.121715 Eh
Thermal correction to Gibbs Free Energy 0.075804 Eh
Sum of electronic and zero-point Energies -804.591992 Eh
Sum of electronic and thermal Energies -804.583000 Eh
Sum of electronic and thermal Enthalpies -804.582056 Eh
Sum of electronic and thermal Free Energies -804.627967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4941 0.3928 1.8387 1.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7395 -53.6746 -54.2715 11.7352 1.1564 1.5110

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