GENERAL INFO

Title: 000020416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 2 O 6 P 1
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: -2253.72623990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8906 3.4863 -5.6828 8.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7697 -148.1669 -167.7709 -11.0142 28.1948 12.0215

JOB |

Energies

Energy Value Units
SCF Done: -2253.72620817 Eh
Zero-point correction 0.271139 Eh
Thermal correction to Energy 0.295372 Eh
Thermal correction to Enthalpy 0.296316 Eh
Thermal correction to Gibbs Free Energy 0.211434 Eh
Sum of electronic and zero-point Energies -2253.455069 Eh
Sum of electronic and thermal Energies -2253.430836 Eh
Sum of electronic and thermal Enthalpies -2253.429892 Eh
Sum of electronic and thermal Free Energies -2253.514774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1866 3.1282 5.6290 8.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7373 -149.8300 -162.2896 -24.2268 -25.7431 -13.4523

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