GENERAL INFO

Title: 000238896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13Cl3NO6P
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: -2500.69217049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3297 1.2442 4.8391 6.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6930 -124.5854 -150.2007 -0.4637 1.5925 -7.3559

JOB |

Energies

Energy Value Units
SCF Done: -2500.69199233 Eh
Zero-point correction 0.212478 Eh
Thermal correction to Energy 0.234337 Eh
Thermal correction to Enthalpy 0.235282 Eh
Thermal correction to Gibbs Free Energy 0.157183 Eh
Sum of electronic and zero-point Energies -2500.479515 Eh
Sum of electronic and thermal Energies -2500.457655 Eh
Sum of electronic and thermal Enthalpies -2500.456711 Eh
Sum of electronic and thermal Free Energies -2500.534810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3427 -4.2088 2.6725 6.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6985 -146.4903 -129.5321 -1.8210 -0.5564 12.6693

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