GENERAL INFO

Title: 000026132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3 O 1
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: -1762.48187469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3441 -4.4210 -1.3695 4.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8786 -86.0810 -90.4366 -7.2176 -3.9357 -0.4447

JOB |

Energies

Energy Value Units
SCF Done: -1762.48187919 Eh
Zero-point correction 0.105940 Eh
Thermal correction to Energy 0.117789 Eh
Thermal correction to Enthalpy 0.118733 Eh
Thermal correction to Gibbs Free Energy 0.066287 Eh
Sum of electronic and zero-point Energies -1762.375940 Eh
Sum of electronic and thermal Energies -1762.364090 Eh
Sum of electronic and thermal Enthalpies -1762.363146 Eh
Sum of electronic and thermal Free Energies -1762.415593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2612 -4.5073 1.0742 4.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5986 -82.4121 -91.0843 9.0500 -4.3249 1.0049

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