GENERAL INFO

Title: 000280804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24NO4P
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: -1281.54416789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1791 -0.6041 3.8175 4.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3252 -124.1389 -141.1429 -1.8666 6.0624 1.9058

JOB |

Energies

Energy Value Units
SCF Done: -1281.54418004 Eh
Zero-point correction 0.368003 Eh
Thermal correction to Energy 0.393157 Eh
Thermal correction to Enthalpy 0.394101 Eh
Thermal correction to Gibbs Free Energy 0.307045 Eh
Sum of electronic and zero-point Energies -1281.176177 Eh
Sum of electronic and thermal Energies -1281.151023 Eh
Sum of electronic and thermal Enthalpies -1281.150079 Eh
Sum of electronic and thermal Free Energies -1281.237135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3179 0.2177 -3.8135 4.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7692 -123.1697 -141.8836 4.2482 -5.9788 0.8554

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