GENERAL INFO

Title: 000220310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl3O3
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: -1991.28835851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2068 0.2051 -0.0833 3.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4985 -109.1766 -119.4912 3.8658 3.3446 -0.7302

JOB |

Energies

Energy Value Units
SCF Done: -1991.28831751 Eh
Zero-point correction 0.169321 Eh
Thermal correction to Energy 0.186196 Eh
Thermal correction to Enthalpy 0.187140 Eh
Thermal correction to Gibbs Free Energy 0.122182 Eh
Sum of electronic and zero-point Energies -1991.118997 Eh
Sum of electronic and thermal Energies -1991.102121 Eh
Sum of electronic and thermal Enthalpies -1991.101177 Eh
Sum of electronic and thermal Free Energies -1991.166136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2124 -0.0924 0.0440 3.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2117 -108.3693 -119.5794 -4.6802 3.5335 -0.5978

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