GENERAL INFO

Title: 000132252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 Cl 2 N 1 O 4 P 1
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: -2201.50845932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8481 5.0719 0.2879 7.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2213 -161.4807 -155.6191 -20.9569 13.7541 -3.4628

JOB |

Energies

Energy Value Units
SCF Done: -2201.50842228 Eh
Zero-point correction 0.371930 Eh
Thermal correction to Energy 0.399997 Eh
Thermal correction to Enthalpy 0.400941 Eh
Thermal correction to Gibbs Free Energy 0.306120 Eh
Sum of electronic and zero-point Energies -2201.136492 Eh
Sum of electronic and thermal Energies -2201.108425 Eh
Sum of electronic and thermal Enthalpies -2201.107481 Eh
Sum of electronic and thermal Free Energies -2201.202302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0643 4.2376 -2.3902 7.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6749 -162.5595 -156.3087 -12.2299 25.8832 2.0289

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