GENERAL INFO

Title: 000281548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl4N
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: -2392.31526089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0407 2.9397 0.0005 3.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5321 -128.9101 -132.7422 -4.5088 -0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2392.31532310 Eh
Zero-point correction 0.140204 Eh
Thermal correction to Energy 0.155064 Eh
Thermal correction to Enthalpy 0.156008 Eh
Thermal correction to Gibbs Free Energy 0.096698 Eh
Sum of electronic and zero-point Energies -2392.175119 Eh
Sum of electronic and thermal Energies -2392.160259 Eh
Sum of electronic and thermal Enthalpies -2392.159315 Eh
Sum of electronic and thermal Free Energies -2392.218625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8428 -3.0018 0.0005 3.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8974 -128.2292 -132.7434 -3.9633 0.0006 -0.0005

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