GENERAL INFO

Title: 000232976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl4N2
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: -2486.78284132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9897 -136.6041 -146.7330 -2.0452 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2486.78282958 Eh
Zero-point correction 0.181135 Eh
Thermal correction to Energy 0.199701 Eh
Thermal correction to Enthalpy 0.200646 Eh
Thermal correction to Gibbs Free Energy 0.130706 Eh
Sum of electronic and zero-point Energies -2486.601695 Eh
Sum of electronic and thermal Energies -2486.583128 Eh
Sum of electronic and thermal Enthalpies -2486.582184 Eh
Sum of electronic and thermal Free Energies -2486.652123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0549 -136.5381 -146.7328 -1.8676 -0.0001 0.0003

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