GENERAL INFO

Title: 000254374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16NO5P
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: -1047.43137495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4833 0.9322 -5.3027 6.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8029 -90.3323 -97.4039 -5.8924 0.4907 0.2895

JOB |

Energies

Energy Value Units
SCF Done: -1047.43141155 Eh
Zero-point correction 0.238135 Eh
Thermal correction to Energy 0.256498 Eh
Thermal correction to Enthalpy 0.257443 Eh
Thermal correction to Gibbs Free Energy 0.186832 Eh
Sum of electronic and zero-point Energies -1047.193277 Eh
Sum of electronic and thermal Energies -1047.174913 Eh
Sum of electronic and thermal Enthalpies -1047.173969 Eh
Sum of electronic and thermal Free Energies -1047.244580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7555 0.3656 -5.1844 6.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9728 -89.9374 -97.9943 -4.9877 -1.8494 1.2913

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