GENERAL INFO

Title: 000005783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 O 2
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: -1798.39430124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6101 -3.3952 -0.1841 3.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9604 -86.6892 -89.5020 -5.6785 -0.4963 0.3093

JOB |

Energies

Energy Value Units
SCF Done: -1798.39430948 Eh
Zero-point correction 0.083316 Eh
Thermal correction to Energy 0.094449 Eh
Thermal correction to Enthalpy 0.095393 Eh
Thermal correction to Gibbs Free Energy 0.043951 Eh
Sum of electronic and zero-point Energies -1798.310993 Eh
Sum of electronic and thermal Energies -1798.299860 Eh
Sum of electronic and thermal Enthalpies -1798.298916 Eh
Sum of electronic and thermal Free Energies -1798.350359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5399 -3.4119 -0.0221 3.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7358 -84.2088 -89.5444 -7.2614 -0.1475 -0.1280

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