GENERAL INFO

Title: 000061144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -1587.06254269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3016 3.5309 0.0160 3.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7589 -59.3370 -61.9970 -7.9095 -0.0179 -0.0176

JOB |

Energies

Energy Value Units
SCF Done: -1587.06252035 Eh
Zero-point correction 0.044171 Eh
Thermal correction to Energy 0.051305 Eh
Thermal correction to Enthalpy 0.052249 Eh
Thermal correction to Gibbs Free Energy 0.011762 Eh
Sum of electronic and zero-point Energies -1587.018350 Eh
Sum of electronic and thermal Energies -1587.011216 Eh
Sum of electronic and thermal Enthalpies -1587.010271 Eh
Sum of electronic and thermal Free Energies -1587.050759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3140 -2.9680 -0.0017 3.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5754 -64.8940 -61.9966 6.9392 -0.0053 0.0117

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