GENERAL INFO

Title: 000216938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2NO6P
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: -2231.57878402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8792 1.1566 -2.4986 6.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9994 -161.6577 -158.4252 0.9135 11.5707 -5.1126

JOB |

Energies

Energy Value Units
SCF Done: -2231.57882220 Eh
Zero-point correction 0.250618 Eh
Thermal correction to Energy 0.275342 Eh
Thermal correction to Enthalpy 0.276286 Eh
Thermal correction to Gibbs Free Energy 0.191093 Eh
Sum of electronic and zero-point Energies -2231.328204 Eh
Sum of electronic and thermal Energies -2231.303481 Eh
Sum of electronic and thermal Enthalpies -2231.302536 Eh
Sum of electronic and thermal Free Energies -2231.387729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3999 -1.4465 -3.2973 6.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0299 -139.0850 -155.7885 8.4788 5.9747 6.6197

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