GENERAL INFO

Title: 000211853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24NO3P
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: -1206.41293569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6717 0.8580 -1.4468 1.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4033 -118.4941 -140.0043 -10.2579 17.6734 -4.6896

JOB |

Energies

Energy Value Units
SCF Done: -1206.41278087 Eh
Zero-point correction 0.364651 Eh
Thermal correction to Energy 0.387747 Eh
Thermal correction to Enthalpy 0.388691 Eh
Thermal correction to Gibbs Free Energy 0.307330 Eh
Sum of electronic and zero-point Energies -1206.048130 Eh
Sum of electronic and thermal Energies -1206.025034 Eh
Sum of electronic and thermal Enthalpies -1206.024089 Eh
Sum of electronic and thermal Free Energies -1206.105451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8136 0.8271 -1.3903 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4687 -115.2495 -140.2458 -10.8010 16.2527 -5.6810

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