GENERAL INFO

Title: 000268444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N2O5P
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: -1178.77033260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1499 7.5256 -4.0398 9.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8895 -118.8783 -110.7869 -6.1660 0.4058 4.3045

JOB |

Energies

Energy Value Units
SCF Done: -1178.77031228 Eh
Zero-point correction 0.266603 Eh
Thermal correction to Energy 0.285693 Eh
Thermal correction to Enthalpy 0.286637 Eh
Thermal correction to Gibbs Free Energy 0.218149 Eh
Sum of electronic and zero-point Energies -1178.503709 Eh
Sum of electronic and thermal Energies -1178.484619 Eh
Sum of electronic and thermal Enthalpies -1178.483675 Eh
Sum of electronic and thermal Free Energies -1178.552163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8531 7.1255 4.8953 9.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5990 -116.9178 -112.0216 5.5355 1.7865 -4.5076

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