GENERAL INFO

Title: 000267985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Cl4O6P2
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: -3439.31121559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1577 -2.2375 -2.7887 4.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9724 -186.7842 -184.4785 -9.8938 -0.0971 -6.7227

JOB |

Energies

Energy Value Units
SCF Done: -3439.31104997 Eh
Zero-point correction 0.271325 Eh
Thermal correction to Energy 0.300110 Eh
Thermal correction to Enthalpy 0.301054 Eh
Thermal correction to Gibbs Free Energy 0.207172 Eh
Sum of electronic and zero-point Energies -3439.039725 Eh
Sum of electronic and thermal Energies -3439.010940 Eh
Sum of electronic and thermal Enthalpies -3439.009996 Eh
Sum of electronic and thermal Free Energies -3439.103878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9310 -2.7111 -2.6089 4.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7173 -187.1032 -184.9533 -5.6875 0.6349 -6.2359

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