GENERAL INFO

Title: 000042115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1799.55824785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5250 -0.1776 1.3762 3.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9563 -92.8892 -90.3248 2.4305 4.7623 1.2505

JOB |

Energies

Energy Value Units
SCF Done: -1799.55822990 Eh
Zero-point correction 0.104755 Eh
Thermal correction to Energy 0.116995 Eh
Thermal correction to Enthalpy 0.117939 Eh
Thermal correction to Gibbs Free Energy 0.065375 Eh
Sum of electronic and zero-point Energies -1799.453475 Eh
Sum of electronic and thermal Energies -1799.441235 Eh
Sum of electronic and thermal Enthalpies -1799.440291 Eh
Sum of electronic and thermal Free Energies -1799.492855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4888 -0.4446 1.4076 3.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3740 -92.9284 -90.5278 0.5670 5.0785 0.5663

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