GENERAL INFO

Title: 000005382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 4 N 2 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: -2713.18797609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1256 -0.0001 1.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9047 -173.0726 -157.2375 -0.0001 0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2713.18797609 Eh
Zero-point correction 0.200982 Eh
Thermal correction to Energy 0.220611 Eh
Thermal correction to Enthalpy 0.221555 Eh
Thermal correction to Gibbs Free Energy 0.149273 Eh
Sum of electronic and zero-point Energies -2712.986994 Eh
Sum of electronic and thermal Energies -2712.967365 Eh
Sum of electronic and thermal Enthalpies -2712.966421 Eh
Sum of electronic and thermal Free Energies -2713.038703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1256 -0.0001 1.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9046 -173.3152 -157.2375 0.0001 -0.0003 0.0005

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