GENERAL INFO

Title: 000227732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18NO4P
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: -1087.69485155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7742 3.3221 -0.1107 3.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4164 -130.6143 -105.9840 -5.9253 0.6886 -4.1902

JOB |

Energies

Energy Value Units
SCF Done: -1087.69480477 Eh
Zero-point correction 0.274861 Eh
Thermal correction to Energy 0.293577 Eh
Thermal correction to Enthalpy 0.294521 Eh
Thermal correction to Gibbs Free Energy 0.226954 Eh
Sum of electronic and zero-point Energies -1087.419943 Eh
Sum of electronic and thermal Energies -1087.401228 Eh
Sum of electronic and thermal Enthalpies -1087.400284 Eh
Sum of electronic and thermal Free Energies -1087.467851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2485 3.4009 -0.1312 3.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7831 -129.9573 -105.9672 2.5695 0.8220 -4.1956

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