GENERAL INFO

Title: 000243729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7Cl3O4
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: -1913.03559446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4307 -2.0048 2.3894 3.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6033 -93.9754 -101.8920 2.9282 5.6801 -4.4189

JOB |

Energies

Energy Value Units
SCF Done: -1913.03554080 Eh
Zero-point correction 0.127585 Eh
Thermal correction to Energy 0.142792 Eh
Thermal correction to Enthalpy 0.143736 Eh
Thermal correction to Gibbs Free Energy 0.081634 Eh
Sum of electronic and zero-point Energies -1912.907956 Eh
Sum of electronic and thermal Energies -1912.892749 Eh
Sum of electronic and thermal Enthalpies -1912.891805 Eh
Sum of electronic and thermal Free Energies -1912.953907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9769 -1.1683 2.1539 3.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1607 -89.4094 -100.0550 -3.7763 5.4050 7.6712

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