GENERAL INFO

Title: 000283753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H32N6O2P2
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: -1598.37194349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0668 4.7892 -1.1129 5.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9636 -144.0989 -147.8800 9.3363 17.3538 -0.5200

JOB |

Energies

Energy Value Units
SCF Done: -1598.37195414 Eh
Zero-point correction 0.450297 Eh
Thermal correction to Energy 0.480921 Eh
Thermal correction to Enthalpy 0.481866 Eh
Thermal correction to Gibbs Free Energy 0.388177 Eh
Sum of electronic and zero-point Energies -1597.921657 Eh
Sum of electronic and thermal Energies -1597.891033 Eh
Sum of electronic and thermal Enthalpies -1597.890089 Eh
Sum of electronic and thermal Free Energies -1597.983777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3948 3.5150 3.1109 5.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8502 -143.5722 -146.9949 -16.2660 11.3500 1.8689

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