GENERAL INFO

Title: 000076392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -1356.66605713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9670 1.8537 -4.5239 9.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6258 -142.5408 -140.0545 7.8374 0.1406 -11.7882

JOB |

Energies

Energy Value Units
SCF Done: -1356.66616731 Eh
Zero-point correction 0.372842 Eh
Thermal correction to Energy 0.398375 Eh
Thermal correction to Enthalpy 0.399319 Eh
Thermal correction to Gibbs Free Energy 0.312069 Eh
Sum of electronic and zero-point Energies -1356.293326 Eh
Sum of electronic and thermal Energies -1356.267792 Eh
Sum of electronic and thermal Enthalpies -1356.266848 Eh
Sum of electronic and thermal Free Energies -1356.354098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1896 -1.0245 4.3894 9.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6333 -139.5865 -141.6177 -5.4945 -1.1701 -11.3834

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