GENERAL INFO

Title: 000133779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 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: -2466.47156519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7481 -2.5419 1.4364 3.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7682 -140.2617 -129.2365 -4.6419 1.0743 -0.0809

JOB |

Energies

Energy Value Units
SCF Done: -2466.47157646 Eh
Zero-point correction 0.135568 Eh
Thermal correction to Energy 0.151872 Eh
Thermal correction to Enthalpy 0.152816 Eh
Thermal correction to Gibbs Free Energy 0.089293 Eh
Sum of electronic and zero-point Energies -2466.336009 Eh
Sum of electronic and thermal Energies -2466.319704 Eh
Sum of electronic and thermal Enthalpies -2466.318760 Eh
Sum of electronic and thermal Free Energies -2466.382283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2584 2.7096 0.4004 3.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0436 -137.9838 -130.8596 -5.2361 0.8306 3.3988

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