GENERAL INFO

Title: 000039656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 3 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: -1724.41270392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5864 -1.1536 1.9400 2.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4472 -77.1430 -85.7488 6.9078 3.8083 2.4689

JOB |

Energies

Energy Value Units
SCF Done: -1724.41267505 Eh
Zero-point correction 0.100617 Eh
Thermal correction to Energy 0.111879 Eh
Thermal correction to Enthalpy 0.112823 Eh
Thermal correction to Gibbs Free Energy 0.061746 Eh
Sum of electronic and zero-point Energies -1724.312058 Eh
Sum of electronic and thermal Energies -1724.300796 Eh
Sum of electronic and thermal Enthalpies -1724.299852 Eh
Sum of electronic and thermal Free Energies -1724.350929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8695 -0.9504 1.9439 2.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1421 -73.9980 -85.8040 3.6197 3.2777 3.1712

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