GENERAL INFO

Title: 000260027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7Cl3O4
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: -2103.30254257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4117 0.5055 -5.2813 5.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7095 -123.6753 -127.2285 10.9913 2.6888 -4.3182

JOB |

Energies

Energy Value Units
SCF Done: -2103.30250430 Eh
Zero-point correction 0.156598 Eh
Thermal correction to Energy 0.173864 Eh
Thermal correction to Enthalpy 0.174808 Eh
Thermal correction to Gibbs Free Energy 0.110359 Eh
Sum of electronic and zero-point Energies -2103.145906 Eh
Sum of electronic and thermal Energies -2103.128640 Eh
Sum of electronic and thermal Enthalpies -2103.127696 Eh
Sum of electronic and thermal Free Energies -2103.192145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2976 0.7311 -5.2837 5.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3853 -116.2554 -128.0791 12.2222 8.0400 -2.7752

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