GENERAL INFO

Title: 000286133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl8O4
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: -4517.80849501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0241 -3.2595 -0.3386 3.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5417 -198.9295 -211.0627 -4.0595 -11.0122 -1.3080

JOB |

Energies

Energy Value Units
SCF Done: -4517.80856685 Eh
Zero-point correction 0.195549 Eh
Thermal correction to Energy 0.220242 Eh
Thermal correction to Enthalpy 0.221187 Eh
Thermal correction to Gibbs Free Energy 0.141066 Eh
Sum of electronic and zero-point Energies -4517.613018 Eh
Sum of electronic and thermal Energies -4517.588324 Eh
Sum of electronic and thermal Enthalpies -4517.587380 Eh
Sum of electronic and thermal Free Energies -4517.667500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0769 -3.2597 0.0170 3.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1948 -198.3274 -212.0036 5.3582 -7.0336 3.1398

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