GENERAL INFO

Title: 000263531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7Cl3O4
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: -2141.34438701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2874 -5.4437 -0.6977 5.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9171 -142.5376 -128.9367 1.4911 -9.3666 3.6842

JOB |

Energies

Energy Value Units
SCF Done: -2141.34440699 Eh
Zero-point correction 0.164918 Eh
Thermal correction to Energy 0.181898 Eh
Thermal correction to Enthalpy 0.182842 Eh
Thermal correction to Gibbs Free Energy 0.119292 Eh
Sum of electronic and zero-point Energies -2141.179489 Eh
Sum of electronic and thermal Energies -2141.162509 Eh
Sum of electronic and thermal Enthalpies -2141.161565 Eh
Sum of electronic and thermal Free Energies -2141.225115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1636 -5.4926 -0.5057 5.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0951 -142.5417 -128.4484 5.7000 -9.6451 4.3705

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