GENERAL INFO

Title: 000209125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20Cl2O7P2
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: -2520.72569870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9056 1.1180 0.8600 1.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6302 -146.7686 -158.4603 7.8969 -1.3326 -5.5804

JOB |

Energies

Energy Value Units
SCF Done: -2520.72553937 Eh
Zero-point correction 0.302963 Eh
Thermal correction to Energy 0.331133 Eh
Thermal correction to Enthalpy 0.332077 Eh
Thermal correction to Gibbs Free Energy 0.239097 Eh
Sum of electronic and zero-point Energies -2520.422576 Eh
Sum of electronic and thermal Energies -2520.394406 Eh
Sum of electronic and thermal Enthalpies -2520.393462 Eh
Sum of electronic and thermal Free Energies -2520.486442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6696 -0.6947 1.3708 1.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3771 -156.7765 -150.4781 -3.8075 1.3839 4.1696

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