GENERAL INFO

Title: 000238521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Cl3NO2
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: -1818.00040965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5621 -3.1706 2.6716 4.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6151 -98.2817 -88.8801 5.0856 -0.3821 -1.0461

JOB |

Energies

Energy Value Units
SCF Done: -1818.00043104 Eh
Zero-point correction 0.135977 Eh
Thermal correction to Energy 0.150216 Eh
Thermal correction to Enthalpy 0.151160 Eh
Thermal correction to Gibbs Free Energy 0.093204 Eh
Sum of electronic and zero-point Energies -1817.864454 Eh
Sum of electronic and thermal Energies -1817.850215 Eh
Sum of electronic and thermal Enthalpies -1817.849271 Eh
Sum of electronic and thermal Free Energies -1817.907227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6287 -2.8307 2.9716 4.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2878 -99.5853 -88.4692 6.1781 -2.8218 0.6210

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