GENERAL INFO

Title: 000254237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20NO4P
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: -1050.89001879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9280 2.9981 3.9569 6.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0713 -95.9856 -101.0608 -13.5921 9.2687 -0.3567

JOB |

Energies

Energy Value Units
SCF Done: -1050.88991170 Eh
Zero-point correction 0.290661 Eh
Thermal correction to Energy 0.310948 Eh
Thermal correction to Enthalpy 0.311892 Eh
Thermal correction to Gibbs Free Energy 0.238007 Eh
Sum of electronic and zero-point Energies -1050.599250 Eh
Sum of electronic and thermal Energies -1050.578963 Eh
Sum of electronic and thermal Enthalpies -1050.578019 Eh
Sum of electronic and thermal Free Energies -1050.651905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9067 -0.5170 4.9553 6.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0735 -97.7429 -101.7979 -16.0645 -0.9286 -1.7376

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