GENERAL INFO

Title: 000282120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19Cl2N2O5P
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: -2138.08343718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4695 -1.2057 -2.0907 6.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5088 -135.6879 -160.7390 -7.6854 6.2691 1.8092

JOB |

Energies

Energy Value Units
SCF Done: -2138.08334527 Eh
Zero-point correction 0.302180 Eh
Thermal correction to Energy 0.325482 Eh
Thermal correction to Enthalpy 0.326427 Eh
Thermal correction to Gibbs Free Energy 0.245257 Eh
Sum of electronic and zero-point Energies -2137.781165 Eh
Sum of electronic and thermal Energies -2137.757863 Eh
Sum of electronic and thermal Enthalpies -2137.756919 Eh
Sum of electronic and thermal Free Energies -2137.838088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3521 -0.3889 -2.6794 6.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4583 -146.2467 -147.7378 -10.5750 0.1509 13.0500

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