GENERAL INFO

Title: 000283891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl3O4
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: -1951.03995425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8252 2.1699 1.1625 3.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8905 -95.3500 -107.1997 0.5261 0.4305 4.1517

JOB |

Energies

Energy Value Units
SCF Done: -1951.03995454 Eh
Zero-point correction 0.132275 Eh
Thermal correction to Energy 0.148848 Eh
Thermal correction to Enthalpy 0.149792 Eh
Thermal correction to Gibbs Free Energy 0.085089 Eh
Sum of electronic and zero-point Energies -1950.907680 Eh
Sum of electronic and thermal Energies -1950.891107 Eh
Sum of electronic and thermal Enthalpies -1950.890162 Eh
Sum of electronic and thermal Free Energies -1950.954866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1668 1.3231 1.5024 3.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3117 -96.0661 -106.3793 -0.1540 3.0742 4.7884

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