GENERAL INFO

Title: 000266908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H24N9O4P
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: -1490.70062422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1180 -0.5365 -4.8561 4.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7480 -115.4238 -154.1367 -0.2395 -0.8089 -4.4109

JOB |

Energies

Energy Value Units
SCF Done: -1490.70055084 Eh
Zero-point correction 0.373509 Eh
Thermal correction to Energy 0.402206 Eh
Thermal correction to Enthalpy 0.403150 Eh
Thermal correction to Gibbs Free Energy 0.309959 Eh
Sum of electronic and zero-point Energies -1490.327042 Eh
Sum of electronic and thermal Energies -1490.298345 Eh
Sum of electronic and thermal Enthalpies -1490.297401 Eh
Sum of electronic and thermal Free Energies -1490.390592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 0.0086 4.8879 4.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6528 -115.0047 -155.8355 -0.0270 0.0293 0.1941

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