GENERAL INFO

Title: 000090494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57317
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: -727.394429644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5149 3.1352 -0.4518 3.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2045 -40.6045 -40.8611 2.8901 -1.3530 -0.4046

JOB |

Energies

Energy Value Units
SCF Done: -727.394437339 Eh
Zero-point correction 0.077876 Eh
Thermal correction to Energy 0.084847 Eh
Thermal correction to Enthalpy 0.085791 Eh
Thermal correction to Gibbs Free Energy 0.045534 Eh
Sum of electronic and zero-point Energies -727.316562 Eh
Sum of electronic and thermal Energies -727.309590 Eh
Sum of electronic and thermal Enthalpies -727.308646 Eh
Sum of electronic and thermal Free Energies -727.348904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4498 -3.1536 0.3890 3.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7022 -40.8315 -40.6746 -1.5176 0.6488 -1.0169

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