GENERAL INFO

Title: 000150575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 Cl 3 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: -1721.03795562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9322 -2.7693 -0.0011 3.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8224 -76.6874 -76.2674 -7.3698 -0.0025 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1721.03801573 Eh
Zero-point correction 0.048525 Eh
Thermal correction to Energy 0.057854 Eh
Thermal correction to Enthalpy 0.058798 Eh
Thermal correction to Gibbs Free Energy 0.012210 Eh
Sum of electronic and zero-point Energies -1720.989491 Eh
Sum of electronic and thermal Energies -1720.980162 Eh
Sum of electronic and thermal Enthalpies -1720.979218 Eh
Sum of electronic and thermal Free Energies -1721.025805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3470 3.0961 0.0011 3.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1604 -80.8904 -76.2672 9.6399 0.0026 -0.0030

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