GENERAL INFO

Title: 000276369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12Cl4O5
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: -2717.41996435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9348 1.0934 0.4843 6.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5330 -154.6629 -160.9399 7.7878 9.0220 7.5296

JOB |

Energies

Energy Value Units
SCF Done: -2717.41999073 Eh
Zero-point correction 0.229292 Eh
Thermal correction to Energy 0.252319 Eh
Thermal correction to Enthalpy 0.253263 Eh
Thermal correction to Gibbs Free Energy 0.175970 Eh
Sum of electronic and zero-point Energies -2717.190699 Eh
Sum of electronic and thermal Energies -2717.167672 Eh
Sum of electronic and thermal Enthalpies -2717.166728 Eh
Sum of electronic and thermal Free Energies -2717.244021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9685 -1.0056 -0.1448 6.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1268 -161.2222 -162.3448 -11.0553 11.2236 -3.3541

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