GENERAL INFO

Title: 000023353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 1 O 5 P 1
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: -1046.30576209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5905 0.4897 0.3305 2.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9118 -90.1992 -87.8333 -16.4681 -5.9087 -8.7331

JOB |

Energies

Energy Value Units
SCF Done: -1046.30575880 Eh
Zero-point correction 0.214491 Eh
Thermal correction to Energy 0.233151 Eh
Thermal correction to Enthalpy 0.234096 Eh
Thermal correction to Gibbs Free Energy 0.165045 Eh
Sum of electronic and zero-point Energies -1046.091268 Eh
Sum of electronic and thermal Energies -1046.072607 Eh
Sum of electronic and thermal Enthalpies -1046.071663 Eh
Sum of electronic and thermal Free Energies -1046.140714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4856 0.3505 -0.8681 2.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5471 -92.5648 -84.4737 17.9068 -6.2833 5.0481

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