GENERAL INFO

Title: 000082646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 4 N 1 O 2
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: -2273.78235026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0230 -0.4508 -0.9615 1.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0008 -102.9310 -101.8819 -6.0199 5.3987 1.3286

JOB |

Energies

Energy Value Units
SCF Done: -2273.78238138 Eh
Zero-point correction 0.060958 Eh
Thermal correction to Energy 0.073456 Eh
Thermal correction to Enthalpy 0.074400 Eh
Thermal correction to Gibbs Free Energy 0.019586 Eh
Sum of electronic and zero-point Energies -2273.721423 Eh
Sum of electronic and thermal Energies -2273.708926 Eh
Sum of electronic and thermal Enthalpies -2273.707982 Eh
Sum of electronic and thermal Free Energies -2273.762796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1443 0.4139 -0.9675 1.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7737 -100.0668 -102.1415 -7.1553 -5.6755 0.0193

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