GENERAL INFO

Title: 000015456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 3 O 3 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: -1162.33855844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2411 0.5959 2.8576 3.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6165 -105.4865 -128.3635 0.9130 2.3544 -1.1746

JOB |

Energies

Energy Value Units
SCF Done: -1162.33858189 Eh
Zero-point correction 0.327329 Eh
Thermal correction to Energy 0.349769 Eh
Thermal correction to Enthalpy 0.350713 Eh
Thermal correction to Gibbs Free Energy 0.274925 Eh
Sum of electronic and zero-point Energies -1162.011253 Eh
Sum of electronic and thermal Energies -1161.988813 Eh
Sum of electronic and thermal Enthalpies -1161.987869 Eh
Sum of electronic and thermal Free Energies -1162.063656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2632 -0.8026 2.7970 3.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8825 -105.7544 -126.9559 2.0341 -1.8982 3.2787

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