GENERAL INFO

Title: 000001943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -1436.34970868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4526 3.2888 -4.0937 5.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8634 -154.9203 -156.7505 -1.5809 -7.3073 -4.6321

JOB |

Energies

Energy Value Units
SCF Done: -1436.34966233 Eh
Zero-point correction 0.445248 Eh
Thermal correction to Energy 0.475177 Eh
Thermal correction to Enthalpy 0.476121 Eh
Thermal correction to Gibbs Free Energy 0.380016 Eh
Sum of electronic and zero-point Energies -1435.904414 Eh
Sum of electronic and thermal Energies -1435.874485 Eh
Sum of electronic and thermal Enthalpies -1435.873541 Eh
Sum of electronic and thermal Free Energies -1435.969647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1537 -1.9447 4.7613 5.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1691 -158.3417 -148.9429 4.6475 7.4821 -2.9858

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