GENERAL INFO

Title: 000020964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 4 N 1 O 3
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: -2348.83195927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9420 1.5363 -0.1132 4.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3648 -103.5873 -109.2890 6.2147 -0.5315 -1.4425

JOB |

Energies

Energy Value Units
SCF Done: -2348.83193072 Eh
Zero-point correction 0.064569 Eh
Thermal correction to Energy 0.078193 Eh
Thermal correction to Enthalpy 0.079137 Eh
Thermal correction to Gibbs Free Energy 0.021990 Eh
Sum of electronic and zero-point Energies -2348.767362 Eh
Sum of electronic and thermal Energies -2348.753738 Eh
Sum of electronic and thermal Enthalpies -2348.752794 Eh
Sum of electronic and thermal Free Energies -2348.809940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7396 -3.8583 0.0114 4.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8385 -112.9582 -109.4834 5.5025 -1.0073 0.0183

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