GENERAL INFO

Title: 000083096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52019
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: -1762.48670490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8457 1.9912 0.9085 2.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0398 -85.1848 -89.9411 -10.5666 -3.0235 1.0281

JOB |

Energies

Energy Value Units
SCF Done: -1762.48671605 Eh
Zero-point correction 0.105921 Eh
Thermal correction to Energy 0.117799 Eh
Thermal correction to Enthalpy 0.118743 Eh
Thermal correction to Gibbs Free Energy 0.065945 Eh
Sum of electronic and zero-point Energies -1762.380795 Eh
Sum of electronic and thermal Energies -1762.368917 Eh
Sum of electronic and thermal Enthalpies -1762.367973 Eh
Sum of electronic and thermal Free Energies -1762.420771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2378 1.8579 0.7239 2.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3809 -80.3787 -90.5323 -6.7542 -2.7933 0.2599

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