GENERAL INFO

Title: 000101722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -1588.24169779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5118 2.4489 0.5898 3.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4141 -62.0071 -60.2946 -2.4598 0.2953 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1588.24170725 Eh
Zero-point correction 0.066397 Eh
Thermal correction to Energy 0.075079 Eh
Thermal correction to Enthalpy 0.076023 Eh
Thermal correction to Gibbs Free Energy 0.032401 Eh
Sum of electronic and zero-point Energies -1588.175310 Eh
Sum of electronic and thermal Energies -1588.166628 Eh
Sum of electronic and thermal Enthalpies -1588.165684 Eh
Sum of electronic and thermal Free Energies -1588.209307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6487 2.1477 -1.0121 3.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9227 -62.5897 -60.1189 2.9105 -0.4750 -0.6517

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