GENERAL INFO

Title: 000100854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 Cl 4 O 6 P 2
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: -3365.60090544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5353 0.9742 4.1733 4.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9933 -175.8164 -193.4533 11.3921 18.1460 13.6443

JOB |

Energies

Energy Value Units
SCF Done: -3365.60077085 Eh
Zero-point correction 0.308117 Eh
Thermal correction to Energy 0.337242 Eh
Thermal correction to Enthalpy 0.338186 Eh
Thermal correction to Gibbs Free Energy 0.239963 Eh
Sum of electronic and zero-point Energies -3365.292654 Eh
Sum of electronic and thermal Energies -3365.263529 Eh
Sum of electronic and thermal Enthalpies -3365.262584 Eh
Sum of electronic and thermal Free Energies -3365.360808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3480 1.4536 -4.1423 4.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7129 -187.7672 -178.7044 -10.2991 -18.1781 19.3371

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