GENERAL INFO

Title: 000256771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22Cl2N3OP
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: -1894.02457101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5344 -3.2203 -1.6874 5.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7379 -135.8533 -132.9729 1.7637 -2.6526 -19.2323

JOB |

Energies

Energy Value Units
SCF Done: -1894.02455966 Eh
Zero-point correction 0.325330 Eh
Thermal correction to Energy 0.346172 Eh
Thermal correction to Enthalpy 0.347116 Eh
Thermal correction to Gibbs Free Energy 0.272112 Eh
Sum of electronic and zero-point Energies -1893.699230 Eh
Sum of electronic and thermal Energies -1893.678388 Eh
Sum of electronic and thermal Enthalpies -1893.677443 Eh
Sum of electronic and thermal Free Energies -1893.752448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2863 2.4718 1.1102 5.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9045 -152.9146 -115.3154 3.2583 3.2331 -0.1866

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