GENERAL INFO

Title: 000109205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 6 O 4
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: -3640.79318257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8846 2.4222 -0.9477 4.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9029 -178.3092 -195.5239 -1.4606 2.3601 -4.7528

JOB |

Energies

Energy Value Units
SCF Done: -3640.79305215 Eh
Zero-point correction 0.285129 Eh
Thermal correction to Energy 0.312313 Eh
Thermal correction to Enthalpy 0.313258 Eh
Thermal correction to Gibbs Free Energy 0.224337 Eh
Sum of electronic and zero-point Energies -3640.507923 Eh
Sum of electronic and thermal Energies -3640.480739 Eh
Sum of electronic and thermal Enthalpies -3640.479794 Eh
Sum of electronic and thermal Free Energies -3640.568715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9306 2.4349 0.6878 4.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1674 -176.0724 -196.6302 -0.3779 2.3002 2.4619

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