GENERAL INFO

Title: 000260401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl4N2O2
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: -2637.12759277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0017 0.4135 0.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8626 -152.0595 -156.8811 -17.5645 -0.0425 0.0285

JOB |

Energies

Energy Value Units
SCF Done: -2637.12759204 Eh
Zero-point correction 0.191676 Eh
Thermal correction to Energy 0.212159 Eh
Thermal correction to Enthalpy 0.213103 Eh
Thermal correction to Gibbs Free Energy 0.136131 Eh
Sum of electronic and zero-point Energies -2636.935916 Eh
Sum of electronic and thermal Energies -2636.915433 Eh
Sum of electronic and thermal Enthalpies -2636.914489 Eh
Sum of electronic and thermal Free Energies -2636.991462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0006 -0.4135 0.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2121 -151.7095 -156.8407 17.2813 0.0038 -0.0172

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