GENERAL INFO

Title: 000226468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H6Cl4O2
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: -2564.58294863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0231 3.5022 -0.0012 3.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0558 -160.7109 -140.0825 0.3182 -0.0062 0.0216

JOB |

Energies

Energy Value Units
SCF Done: -2564.58295898 Eh
Zero-point correction 0.163937 Eh
Thermal correction to Energy 0.181420 Eh
Thermal correction to Enthalpy 0.182364 Eh
Thermal correction to Gibbs Free Energy 0.116422 Eh
Sum of electronic and zero-point Energies -2564.419022 Eh
Sum of electronic and thermal Energies -2564.401539 Eh
Sum of electronic and thermal Enthalpies -2564.400595 Eh
Sum of electronic and thermal Free Energies -2564.466537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9530 -3.5220 -0.0028 3.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6317 -161.7247 -140.0825 -2.6845 0.0032 -0.0312

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