GENERAL INFO

Title: 000092279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 3 N 1 O 1
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: -1740.45435001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4837 0.1878 0.0000 1.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8202 -80.6395 -83.9657 -9.3767 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1740.45429927 Eh
Zero-point correction 0.089242 Eh
Thermal correction to Energy 0.100152 Eh
Thermal correction to Enthalpy 0.101097 Eh
Thermal correction to Gibbs Free Energy 0.051194 Eh
Sum of electronic and zero-point Energies -1740.365057 Eh
Sum of electronic and thermal Energies -1740.354147 Eh
Sum of electronic and thermal Enthalpies -1740.353203 Eh
Sum of electronic and thermal Free Energies -1740.403105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3937 0.5423 0.0000 1.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2575 -76.3214 -83.9654 -7.6207 -0.0002 0.0003

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