GENERAL INFO

Title: 000250394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13Cl2N2O2P
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: -1756.87298776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3515 2.2641 3.7138 6.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7046 -105.4429 -105.2277 -4.5564 -10.2355 -2.4092

JOB |

Energies

Energy Value Units
SCF Done: -1756.87289554 Eh
Zero-point correction 0.200920 Eh
Thermal correction to Energy 0.216022 Eh
Thermal correction to Enthalpy 0.216966 Eh
Thermal correction to Gibbs Free Energy 0.156141 Eh
Sum of electronic and zero-point Energies -1756.671975 Eh
Sum of electronic and thermal Energies -1756.656874 Eh
Sum of electronic and thermal Enthalpies -1756.655930 Eh
Sum of electronic and thermal Free Energies -1756.716755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0326 1.9183 -4.2331 6.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0266 -104.2322 -105.3729 4.2024 -12.8697 1.4952

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