GENERAL INFO

Title: 000254439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24NO5P
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: -1356.76169493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2048 1.0304 -4.1355 5.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8875 -122.6273 -140.2004 -0.1721 8.2904 5.4742

JOB |

Energies

Energy Value Units
SCF Done: -1356.76173217 Eh
Zero-point correction 0.375602 Eh
Thermal correction to Energy 0.401040 Eh
Thermal correction to Enthalpy 0.401984 Eh
Thermal correction to Gibbs Free Energy 0.314931 Eh
Sum of electronic and zero-point Energies -1356.386130 Eh
Sum of electronic and thermal Energies -1356.360693 Eh
Sum of electronic and thermal Enthalpies -1356.359748 Eh
Sum of electronic and thermal Free Energies -1356.446801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6243 -1.3521 4.4405 5.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7102 -122.6820 -142.1297 3.7171 -6.7895 5.8998

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