GENERAL INFO

Title: 000182224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 3 N 1 O 2
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: -1740.69897434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2700 -1.2642 -1.5170 5.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7236 -84.9118 -77.5732 2.2182 -4.0534 0.2561

JOB |

Energies

Energy Value Units
SCF Done: -1740.69895982 Eh
Zero-point correction 0.104194 Eh
Thermal correction to Energy 0.116091 Eh
Thermal correction to Enthalpy 0.117035 Eh
Thermal correction to Gibbs Free Energy 0.063176 Eh
Sum of electronic and zero-point Energies -1740.594766 Eh
Sum of electronic and thermal Energies -1740.582869 Eh
Sum of electronic and thermal Enthalpies -1740.581924 Eh
Sum of electronic and thermal Free Energies -1740.635783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3048 1.6693 -0.8632 5.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4965 -84.5947 -78.5651 0.6532 5.1172 -2.3858

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