GENERAL INFO

Title: 000244434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Cl3NO
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: -1778.54027796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6646 -3.7150 -0.0012 4.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9479 -94.0297 -91.2032 6.6757 0.0035 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1778.54029075 Eh
Zero-point correction 0.096125 Eh
Thermal correction to Energy 0.107367 Eh
Thermal correction to Enthalpy 0.108312 Eh
Thermal correction to Gibbs Free Energy 0.057501 Eh
Sum of electronic and zero-point Energies -1778.444166 Eh
Sum of electronic and thermal Energies -1778.432923 Eh
Sum of electronic and thermal Enthalpies -1778.431979 Eh
Sum of electronic and thermal Free Energies -1778.482790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8160 -2.9399 -0.0012 4.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6087 -98.3490 -91.2039 3.4975 0.0021 -0.0061

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