GENERAL INFO

Title: 000282324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2O3
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: -1682.93116800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1521 0.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1830 -115.1460 -126.3369 -5.1348 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1682.93123244 Eh
Zero-point correction 0.184806 Eh
Thermal correction to Energy 0.199208 Eh
Thermal correction to Enthalpy 0.200152 Eh
Thermal correction to Gibbs Free Energy 0.142415 Eh
Sum of electronic and zero-point Energies -1682.746426 Eh
Sum of electronic and thermal Energies -1682.732025 Eh
Sum of electronic and thermal Enthalpies -1682.731080 Eh
Sum of electronic and thermal Free Energies -1682.788817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1524 0.0000 0.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0230 -126.2713 -114.3101 0.0000 3.6149 0.0000

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