GENERAL INFO

Title: 000268589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30N6O2P2
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: -1711.17692910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3962 -0.0969 1.4992 2.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1087 -152.9277 -158.3846 3.6776 7.3890 4.8276

JOB |

Energies

Energy Value Units
SCF Done: -1711.17690257 Eh
Zero-point correction 0.444793 Eh
Thermal correction to Energy 0.473910 Eh
Thermal correction to Enthalpy 0.474854 Eh
Thermal correction to Gibbs Free Energy 0.382579 Eh
Sum of electronic and zero-point Energies -1710.732110 Eh
Sum of electronic and thermal Energies -1710.702993 Eh
Sum of electronic and thermal Enthalpies -1710.702049 Eh
Sum of electronic and thermal Free Energies -1710.794323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4548 1.2829 -0.6683 2.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5404 -153.4715 -158.3199 -8.0822 4.2933 1.9873

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