GENERAL INFO

Title: 000013804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 4 O 11 P 2
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: -2275.96884487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1100 -8.9411 1.9540 17.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.6456 -160.5131 -157.4328 35.4868 13.3886 40.5286

JOB |

Energies

Energy Value Units
SCF Done: -2275.96880359 Eh
Zero-point correction 0.434767 Eh
Thermal correction to Energy 0.468029 Eh
Thermal correction to Enthalpy 0.468973 Eh
Thermal correction to Gibbs Free Energy 0.370019 Eh
Sum of electronic and zero-point Energies -2275.534036 Eh
Sum of electronic and thermal Energies -2275.500774 Eh
Sum of electronic and thermal Enthalpies -2275.499830 Eh
Sum of electronic and thermal Free Energies -2275.598785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7507 11.6732 3.6391 17.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6703 -164.4622 -197.8469 70.2980 0.5241 -6.5888

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