GENERAL INFO

Title: 000022696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 3 N 2 O 4
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: -2018.59682206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -3.4827 -0.5419 3.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2022 -98.1004 -110.5955 -0.0237 0.0165 1.9238

JOB |

Energies

Energy Value Units
SCF Done: -2018.59681492 Eh
Zero-point correction 0.070462 Eh
Thermal correction to Energy 0.083881 Eh
Thermal correction to Enthalpy 0.084825 Eh
Thermal correction to Gibbs Free Energy 0.026775 Eh
Sum of electronic and zero-point Energies -2018.526353 Eh
Sum of electronic and thermal Energies -2018.512934 Eh
Sum of electronic and thermal Enthalpies -2018.511990 Eh
Sum of electronic and thermal Free Energies -2018.570040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 3.5240 -0.0033 3.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2022 -98.5446 -110.8847 -0.0003 -0.0337 0.0318

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