GENERAL INFO

Title: 000013528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1 O 1
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: -690.313669716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7908 1.2805 0.0008 4.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1821 -42.7398 -42.9230 0.3829 0.0014 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -690.313651466 Eh
Zero-point correction 0.078968 Eh
Thermal correction to Energy 0.085805 Eh
Thermal correction to Enthalpy 0.086749 Eh
Thermal correction to Gibbs Free Energy 0.047440 Eh
Sum of electronic and zero-point Energies -690.234683 Eh
Sum of electronic and thermal Energies -690.227847 Eh
Sum of electronic and thermal Enthalpies -690.226902 Eh
Sum of electronic and thermal Free Energies -690.266211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2532 2.3296 -0.0004 4.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8287 -43.3192 -42.9230 0.0823 0.0012 -0.0001

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