GENERAL INFO

Title: 000268442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N3O6P
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: -1387.71214484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1219 0.8254 -5.9711 10.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6687 -139.2093 -133.6040 -19.5455 10.3972 1.9035

JOB |

Energies

Energy Value Units
SCF Done: -1387.71208931 Eh
Zero-point correction 0.346759 Eh
Thermal correction to Energy 0.368201 Eh
Thermal correction to Enthalpy 0.369145 Eh
Thermal correction to Gibbs Free Energy 0.295960 Eh
Sum of electronic and zero-point Energies -1387.365330 Eh
Sum of electronic and thermal Energies -1387.343888 Eh
Sum of electronic and thermal Enthalpies -1387.342944 Eh
Sum of electronic and thermal Free Energies -1387.416129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4186 0.0094 5.6064 10.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7055 -135.5832 -133.0594 15.6776 -8.7336 -0.4211

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