GENERAL INFO

Title: 000171594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 Cl 3 N 2 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: -1908.64695395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5225 3.7083 1.8373 4.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0954 -110.5012 -103.5323 -8.0500 -7.0214 1.8296

JOB |

Energies

Energy Value Units
SCF Done: -1908.64692267 Eh
Zero-point correction 0.097174 Eh
Thermal correction to Energy 0.112157 Eh
Thermal correction to Enthalpy 0.113101 Eh
Thermal correction to Gibbs Free Energy 0.053619 Eh
Sum of electronic and zero-point Energies -1908.549749 Eh
Sum of electronic and thermal Energies -1908.534766 Eh
Sum of electronic and thermal Enthalpies -1908.533822 Eh
Sum of electronic and thermal Free Energies -1908.593303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4841 -0.8638 1.6232 4.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6234 -124.3368 -104.0895 -4.0923 6.2155 4.0900

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