GENERAL INFO

Title: 000299572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20NO5P
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: -1126.03022503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0252 -3.2044 -5.4294 6.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2473 -97.1734 -109.9226 -0.7063 -7.9675 -6.1616

JOB |

Energies

Energy Value Units
SCF Done: -1126.03004121 Eh
Zero-point correction 0.293592 Eh
Thermal correction to Energy 0.315070 Eh
Thermal correction to Enthalpy 0.316014 Eh
Thermal correction to Gibbs Free Energy 0.239141 Eh
Sum of electronic and zero-point Energies -1125.736449 Eh
Sum of electronic and thermal Energies -1125.714971 Eh
Sum of electronic and thermal Enthalpies -1125.714027 Eh
Sum of electronic and thermal Free Energies -1125.790900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4873 -2.2687 -6.1296 6.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6305 -94.6975 -114.3668 1.9241 -5.7162 -3.4287

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