GENERAL INFO

Title: 000294587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22Cl2NO5P
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: -2275.50656341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4531 3.6247 -0.3037 4.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1011 -162.6113 -167.9542 -0.1160 -2.5265 6.8720

JOB |

Energies

Energy Value Units
SCF Done: -2275.50654088 Eh
Zero-point correction 0.356621 Eh
Thermal correction to Energy 0.384250 Eh
Thermal correction to Enthalpy 0.385194 Eh
Thermal correction to Gibbs Free Energy 0.290921 Eh
Sum of electronic and zero-point Energies -2275.149920 Eh
Sum of electronic and thermal Energies -2275.122291 Eh
Sum of electronic and thermal Enthalpies -2275.121347 Eh
Sum of electronic and thermal Free Energies -2275.215620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1045 2.8238 2.6147 4.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6977 -157.6504 -172.5947 3.9232 -0.8391 1.1906

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