GENERAL INFO

Title: 000291143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl3O2
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: -1876.89716202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2927 -0.9027 1.8380 2.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2779 -102.0037 -100.7719 10.2587 5.7905 -3.2241

JOB |

Energies

Energy Value Units
SCF Done: -1876.89711740 Eh
Zero-point correction 0.138101 Eh
Thermal correction to Energy 0.151733 Eh
Thermal correction to Enthalpy 0.152677 Eh
Thermal correction to Gibbs Free Energy 0.094465 Eh
Sum of electronic and zero-point Energies -1876.759016 Eh
Sum of electronic and thermal Energies -1876.745384 Eh
Sum of electronic and thermal Enthalpies -1876.744440 Eh
Sum of electronic and thermal Free Energies -1876.802653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8531 1.5830 1.6217 2.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9597 -95.2533 -101.8892 7.0167 -8.7227 0.9226

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