GENERAL INFO

Title: 000238024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H28N9P3
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: -1836.71665049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0962 -0.6096 -0.1995 0.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6106 -136.7210 -132.8701 0.5228 0.2754 -2.4300

JOB |

Energies

Energy Value Units
SCF Done: -1836.71663197 Eh
Zero-point correction 0.395518 Eh
Thermal correction to Energy 0.423867 Eh
Thermal correction to Enthalpy 0.424811 Eh
Thermal correction to Gibbs Free Energy 0.338684 Eh
Sum of electronic and zero-point Energies -1836.321114 Eh
Sum of electronic and thermal Energies -1836.292765 Eh
Sum of electronic and thermal Enthalpies -1836.291821 Eh
Sum of electronic and thermal Free Energies -1836.377948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0299 0.6102 -0.2189 0.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3850 -137.6751 -132.1454 -0.5689 -1.6901 1.0706

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