GENERAL INFO

Title: 000261707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H31N2O3P
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: -1227.24330054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8677 4.8868 2.1361 6.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2802 -123.9202 -135.4627 -3.4702 6.9742 -8.9057

JOB |

Energies

Energy Value Units
SCF Done: -1227.24321421 Eh
Zero-point correction 0.440696 Eh
Thermal correction to Energy 0.468354 Eh
Thermal correction to Enthalpy 0.469299 Eh
Thermal correction to Gibbs Free Energy 0.377350 Eh
Sum of electronic and zero-point Energies -1226.802519 Eh
Sum of electronic and thermal Energies -1226.774860 Eh
Sum of electronic and thermal Enthalpies -1226.773916 Eh
Sum of electronic and thermal Free Energies -1226.865864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4253 5.4808 2.5385 6.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1417 -117.0474 -137.2871 -2.1199 2.8564 -10.2557

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