GENERAL INFO

Title: 000180690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 1 O 5 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: -1396.01203949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0963 3.3034 -4.1546 6.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7353 -133.4839 -147.0329 8.9678 -2.7812 2.7144

JOB |

Energies

Energy Value Units
SCF Done: -1396.01200849 Eh
Zero-point correction 0.400714 Eh
Thermal correction to Energy 0.427145 Eh
Thermal correction to Enthalpy 0.428089 Eh
Thermal correction to Gibbs Free Energy 0.340933 Eh
Sum of electronic and zero-point Energies -1395.611294 Eh
Sum of electronic and thermal Energies -1395.584864 Eh
Sum of electronic and thermal Enthalpies -1395.583920 Eh
Sum of electronic and thermal Free Energies -1395.671076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6894 5.5194 -0.9335 6.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1467 -143.2709 -139.8905 7.5185 4.2692 6.1128

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