GENERAL INFO

Title: 000271203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22NO5P
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: -1241.37826949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0245 6.7251 -0.9457 6.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8495 -132.7204 -117.6099 -7.0938 -10.1746 -1.9512

JOB |

Energies

Energy Value Units
SCF Done: -1241.37826609 Eh
Zero-point correction 0.338113 Eh
Thermal correction to Energy 0.359067 Eh
Thermal correction to Enthalpy 0.360012 Eh
Thermal correction to Gibbs Free Energy 0.287064 Eh
Sum of electronic and zero-point Energies -1241.040153 Eh
Sum of electronic and thermal Energies -1241.019199 Eh
Sum of electronic and thermal Enthalpies -1241.018254 Eh
Sum of electronic and thermal Free Energies -1241.091202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0468 6.7058 1.0513 6.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0251 -130.0244 -119.7682 -3.7845 -11.8964 -5.6625

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