GENERAL INFO

Title: 000180692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106608
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: -1396.01037698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0527 3.0196 2.3198 5.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3787 -132.6056 -146.7368 -12.4032 -2.5710 -1.4004

JOB |

Energies

Energy Value Units
SCF Done: -1396.01033648 Eh
Zero-point correction 0.400350 Eh
Thermal correction to Energy 0.427696 Eh
Thermal correction to Enthalpy 0.428641 Eh
Thermal correction to Gibbs Free Energy 0.341213 Eh
Sum of electronic and zero-point Energies -1395.609987 Eh
Sum of electronic and thermal Energies -1395.582640 Eh
Sum of electronic and thermal Enthalpies -1395.581696 Eh
Sum of electronic and thermal Free Energies -1395.669124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4974 -4.0775 1.4390 5.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4968 -138.3471 -145.4014 -12.7807 -0.9060 2.3188

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