GENERAL INFO

Title: 000291899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9Cl3O2
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: -1763.94710729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3121 1.2097 2.6094 3.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2957 -88.9554 -92.9554 0.5978 -5.6218 2.2154

JOB |

Energies

Energy Value Units
SCF Done: -1763.94708201 Eh
Zero-point correction 0.144069 Eh
Thermal correction to Energy 0.156643 Eh
Thermal correction to Enthalpy 0.157587 Eh
Thermal correction to Gibbs Free Energy 0.102358 Eh
Sum of electronic and zero-point Energies -1763.803013 Eh
Sum of electronic and thermal Energies -1763.790439 Eh
Sum of electronic and thermal Enthalpies -1763.789495 Eh
Sum of electronic and thermal Free Energies -1763.844724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8679 0.4670 2.5075 3.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2708 -86.5510 -92.9384 2.8373 -6.8548 -2.2642

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