GENERAL INFO

Title: 000096343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1838.80857666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9349 1.6034 0.3339 1.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4527 -94.7337 -98.5149 8.0147 -1.2891 4.5049

JOB |

Energies

Energy Value Units
SCF Done: -1838.80854316 Eh
Zero-point correction 0.133022 Eh
Thermal correction to Energy 0.146453 Eh
Thermal correction to Enthalpy 0.147397 Eh
Thermal correction to Gibbs Free Energy 0.089811 Eh
Sum of electronic and zero-point Energies -1838.675521 Eh
Sum of electronic and thermal Energies -1838.662091 Eh
Sum of electronic and thermal Enthalpies -1838.661146 Eh
Sum of electronic and thermal Free Energies -1838.718732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8606 1.6778 0.0383 1.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1140 -93.7566 -99.9438 8.2478 -2.6181 3.2530

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