GENERAL INFO

Title: 000108887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 6 O 3
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: -3522.78110506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5755 -0.3222 -2.4412 2.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7524 -173.5529 -168.0972 -1.7839 -0.7765 -3.4868

JOB |

Energies

Energy Value Units
SCF Done: -3522.78112075 Eh
Zero-point correction 0.186622 Eh
Thermal correction to Energy 0.209872 Eh
Thermal correction to Enthalpy 0.210816 Eh
Thermal correction to Gibbs Free Energy 0.127560 Eh
Sum of electronic and zero-point Energies -3522.594499 Eh
Sum of electronic and thermal Energies -3522.571249 Eh
Sum of electronic and thermal Enthalpies -3522.570305 Eh
Sum of electronic and thermal Free Energies -3522.653561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4777 1.3004 2.1611 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7210 -168.0446 -173.3733 1.0147 -1.7685 3.6082

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