GENERAL INFO

Title: 000226385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12Cl6O4
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: -3714.51216553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9483 -1.1230 -0.9129 5.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8236 -211.1351 -202.4171 -0.4079 -1.6013 5.8799

JOB |

Energies

Energy Value Units
SCF Done: -3714.51211712 Eh
Zero-point correction 0.252658 Eh
Thermal correction to Energy 0.280265 Eh
Thermal correction to Enthalpy 0.281209 Eh
Thermal correction to Gibbs Free Energy 0.188262 Eh
Sum of electronic and zero-point Energies -3714.259459 Eh
Sum of electronic and thermal Energies -3714.231852 Eh
Sum of electronic and thermal Enthalpies -3714.230908 Eh
Sum of electronic and thermal Free Energies -3714.323855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0294 5.1528 -0.1806 5.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6386 -181.8689 -199.9476 3.5902 5.3917 3.7825

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