GENERAL INFO

Title: 000160412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -2468.88267048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9904 0.3787 -0.8190 1.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9129 -139.2639 -135.4048 -3.5730 -2.3348 -0.6610

JOB |

Energies

Energy Value Units
SCF Done: -2468.88263472 Eh
Zero-point correction 0.180755 Eh
Thermal correction to Energy 0.199111 Eh
Thermal correction to Enthalpy 0.200055 Eh
Thermal correction to Gibbs Free Energy 0.128880 Eh
Sum of electronic and zero-point Energies -2468.701879 Eh
Sum of electronic and thermal Energies -2468.683524 Eh
Sum of electronic and thermal Enthalpies -2468.682579 Eh
Sum of electronic and thermal Free Energies -2468.753755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8810 -0.4804 -0.8878 1.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7778 -135.2338 -135.9189 -5.0346 0.3750 1.5979

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