GENERAL INFO

Title: 000116733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 3 O 6 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: -1387.90896116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7863 1.6579 -0.4693 3.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6176 -129.7730 -121.4662 -8.6875 -8.1536 -0.3706

JOB |

Energies

Energy Value Units
SCF Done: -1387.90885866 Eh
Zero-point correction 0.341949 Eh
Thermal correction to Energy 0.368293 Eh
Thermal correction to Enthalpy 0.369237 Eh
Thermal correction to Gibbs Free Energy 0.279750 Eh
Sum of electronic and zero-point Energies -1387.566910 Eh
Sum of electronic and thermal Energies -1387.540566 Eh
Sum of electronic and thermal Enthalpies -1387.539622 Eh
Sum of electronic and thermal Free Energies -1387.629108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2792 -2.2360 0.7351 3.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9905 -126.7133 -121.7572 -5.5334 -0.4590 3.1190

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