GENERAL INFO

Title: 000096623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -727.391573896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5532 2.8611 -0.0662 4.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9833 -45.4306 -41.1056 2.6450 -0.0973 0.0967

JOB |

Energies

Energy Value Units
SCF Done: -727.391577632 Eh
Zero-point correction 0.077568 Eh
Thermal correction to Energy 0.084844 Eh
Thermal correction to Enthalpy 0.085789 Eh
Thermal correction to Gibbs Free Energy 0.045128 Eh
Sum of electronic and zero-point Energies -727.314010 Eh
Sum of electronic and thermal Energies -727.306733 Eh
Sum of electronic and thermal Enthalpies -727.305789 Eh
Sum of electronic and thermal Free Energies -727.346450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2453 -3.2067 0.0198 4.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4915 -45.9483 -41.1033 -3.4082 0.0323 0.0037

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