GENERAL INFO

Title: 000267214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl4NO
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: -2467.46248832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6565 1.9200 -0.0098 4.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8718 -141.6303 -138.3084 10.1338 0.0604 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -2467.46248574 Eh
Zero-point correction 0.144662 Eh
Thermal correction to Energy 0.161101 Eh
Thermal correction to Enthalpy 0.162046 Eh
Thermal correction to Gibbs Free Energy 0.099712 Eh
Sum of electronic and zero-point Energies -2467.317824 Eh
Sum of electronic and thermal Energies -2467.301384 Eh
Sum of electronic and thermal Enthalpies -2467.300440 Eh
Sum of electronic and thermal Free Energies -2467.362774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7376 -1.7569 -0.0098 4.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9483 -141.1254 -138.3080 11.8276 -0.0591 -0.0108

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