GENERAL INFO

Title: 000133252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 1 O 14 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: -2035.41839366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7952 2.2536 -2.9131 5.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9726 -194.7874 -190.4137 -6.7232 -12.4478 -5.0064

JOB |

Energies

Energy Value Units
SCF Done: -2035.41845169 Eh
Zero-point correction 0.456427 Eh
Thermal correction to Energy 0.491854 Eh
Thermal correction to Enthalpy 0.492799 Eh
Thermal correction to Gibbs Free Energy 0.385266 Eh
Sum of electronic and zero-point Energies -2034.962025 Eh
Sum of electronic and thermal Energies -2034.926597 Eh
Sum of electronic and thermal Enthalpies -2034.925653 Eh
Sum of electronic and thermal Free Energies -2035.033186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5163 3.0463 2.5140 5.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6150 -193.0238 -192.0684 2.8902 -13.4461 5.9971

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